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IL-1alpha (223-250) (human)

CAT: 0926-FI110299-01Size: 250 µgDry Ice: NoHazardous: No
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CAS Number
130915-89-8
Smiles
CC[C@H] (C) [C@@H] (C (=O) N[C@@H] (C) C (=O) N[C@@H] ([C@@H] (C) O) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CCC (=O) N) C (=O) N[C@@H] (CC (=O) O) C (=O) N[C@@H] (CC1=CC=C (C=C1) O) C (=O) O) NC (=O) [C@H] (CC2=CC=CC=C2) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] (CC (=O) N) NC (=O) [C@@H]3CCCN3C (=O) [C@H] (CC4=CNC=N4) NC (=O) [C@H] (C) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (CO) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (CC5=CC=CC=C5) NC (=O) [C@H] (CC6=CC=C (C=C6) O) NC (=O) [C@H] (CC (=O) N) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) CNC (=O) [C@H] (CC7=CNC=N7) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (CCC (=O) O) NC (=O) [C@H] (CC8=CC=C (C=C8) O) NC (=O) [C@H] (CC9=CC=CC=C9) NC (=O) [C@H] (CC1=CC=CC=C1) N
Molecular Formula
C158H219N37O44
Molecular Weight
3,340.65 g/mol
Controlled
No

Chemical Information

IL-1a (223-250) (human)
CAS Number130915-89-8
PubChem CID131698145
IUPAC Name(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC158H219N37O44
Molecular Weight3340.6
XLogP-10.9
Topological Polar Surface Area1320
Hydrogen Bond Donor Count45
Hydrogen Bond Acceptor Count49
Rotatable Bond Count102
Heavy Atom Count239
Formal Charge0
Complexity7760
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C158H219N37O44/c1-13-82(6)127(152(232)171-84(8)133(213)192-129(86(10)198)154(234)175-102(39-26-28-58-159)136(216)172-104(54-56-120(162)204)138(218)183-115(73-125(210)211)146(226)187-117(158(238)239)68-95-46-52-100(203)53-47-95)191-147(227)110(64-91-35-22-16-23-36-91)180-140(220)106(61-80(2)3)177-145(225)114(72-122(164)206)184-150(230)119-41-30-60-195(119)157(237)116(70-97-75-166-79-169-97)186-132(212)83(7)170-151(231)126(81(4)5)190-149(229)118(77-196)188-156(236)131(88(12)200)194-148(228)111(65-92-37-24-17-25-38-92)181-143(223)109(67-94-44-50-99(202)51-45-94)179-144(224)113(71-121(163)205)182-137(217)103(40-27-29-59-160)174-153(233)128(85(9)197)189-123(207)76-167-135(215)112(69-96-74-165-78-168-96)185-155(235)130(87(11)199)193-139(219)105(55-57-124(208)209)173-141(221)108(66-93-42-48-98(201)49-43-93)178-142(222)107(63-90-33-20-15-21-34-90)176-134(214)101(161)62-89-31-18-14-19-32-89/h14-25,31-38,42-53,74-75,78-88,101-119,126-131,196-203H,13,26-30,39-41,54-73,76-77,159-161H2,1-12H3,(H2,162,204)(H2,163,205)(H2,164,206)(H,165,168)(H,166,169)(H,167,215)(H,170,231)(H,171,232)(H,172,216)(H,173,221)(H,174,233)(H,175,234)(H,176,214)(H,177,225)(H,178,222)(H,179,224)(H,180,220)(H,181,223)(H,182,217)(H,183,218)(H,184,230)(H,185,235)(H,186,212)(H,187,226)(H,188,236)(H,189,207)(H,190,229)(H,191,227)(H,192,213)(H,193,219)(H,194,228)(H,208,209)(H,210,211)(H,238,239)/t82-,83-,84-,85+,86+,87+,88+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,126-,127-,128-,129-,130-,131-/m0/s1
InChIKey
IPNYYRJHZIJMAA-YIBIOMNSSA-N
Chemical Structure
2D Structure
2D structure of IL-1a (223-250) (human)
CAS: 130915-89-8
CID: 131698145
Formula: C158H219N37O44
MW: 3340.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3340.6
XLogP3-10.9
Hydrogen Bond Donor Count45
Hydrogen Bond Acceptor Count49
Rotatable Bond Count102
Exact Mass3339.6070182
Monoisotopic Mass3338.6036634
Topological Polar Surface Area1320 Ų
Heavy Atom Count239
Formal Charge0
Complexity7760
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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PE-89158-01IL-1a (223-250) (Human) Peptide
I7663-02GInterleukin 1 alpha (223-250) (human) (IL-1a, Hematopoietin-1, Lymphocyte-activating factor, LAF, Endogenous Pyrogen, Leukocyte Endogenous Mediator, LEM, Mononuclear Cell Factor, MCF)
SP-89158-1Interleukin IL-1a (223-250) (human) (AA: Phe-Phe-Tyr-Glu-Thr-His-Gly-Thr-Lys-Asn-Tyr-Phe-Thr-Ser-Val-Ala-His-Pro-Asn-Leu-Phe-Ile-Ala-Thr-Lys-Gln-Asp-Tyr) (MW: 3340.73)
GTR18903649-01IL-1a (223-250)
167883IL-1 alpha, Recombinant, Human, (Human IL-1alpha, IL-1alpha, IL1alpha, IL 1alpha, h-IL-1alpha, rh-IL-1alpha, recombinant human IL-1alpha, recombinant IL-1alpha, IL, interluekin) discontinued
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