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Endothelin-1 (1-31) (Human)

CAT: 0926-PED-4360-SSize: 0.1 mgDry Ice: NoHazardous: No
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CAS Number
133972-52-8
Smiles
CCC (C) C (C (=O) NC (C (C) CC) C (=O) NC (CC1=CNC2=CC=CC=C21) C (=O) NC (C (C) C) C (=O) NC (CC (=O) N) C (=O) NC (C (C) O) C (=O) N3CCCC3C (=O) NC (CCC (=O) O) C (=O) NC (CC4=CNC=N4) C (=O) NC (C (C) C) C (=O) NC (C (C) C) C (=O) N5CCCC5C (=O) NC (CC6=CC=C (C=C6) O) C (=O) O) NC (=O) C (CC (=O) O) NC (=O) C (CC (C) C) NC (=O) C (CC7=CNC=N7) NC (=O) C8CSSCC (C (=O) NC (C (=O) NC9CSSCC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) N8) CC1=CC=CC=C1) CC1=CC=C (C=C1) O) C (C) C) NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC9=O) CO) CO) CC (C) C) CCSC) CC (=O) O) CCCCN) CCC (=O) O) CO) N
Molecular Formula
C162H236N38O47S5
Molecular Weight
3,628.2 g/mol
Controlled
No

Chemical Information

Big Endothelin-1 (1-31) (human, bovine)
CAS Number133972-52-8
PubChem CID131846909
IUPAC Name(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC162H236N38O47S5
Molecular Weight3628.2
XLogP-4.4
Topological Polar Surface Area1460
Hydrogen Bond Donor Count45
Hydrogen Bond Acceptor Count56
Rotatable Bond Count78
Heavy Atom Count252
Formal Charge0
Complexity8470
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@@H]8CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]9CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N8)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC9=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N
InChI
InChI=1S/C162H236N38O47S5/c1-19-83(15)129(158(242)183-105(59-89-65-168-96-33-25-24-32-94(89)96)143(227)192-125(79(7)8)156(240)184-108(62-120(165)207)145(229)198-131(85(17)204)161(245)200-52-29-35-118(200)153(237)174-99(46-48-122(210)211)134(218)178-107(61-91-67-167-76-170-91)144(228)193-127(81(11)12)157(241)195-128(82(13)14)160(244)199-51-28-36-119(199)154(238)185-111(162(246)247)58-88-39-43-93(206)44-40-88)197-159(243)130(84(16)20-2)196-146(230)110(64-124(214)215)181-138(222)102(55-78(5)6)175-141(225)106(60-90-66-166-75-169-90)179-150(234)115-72-250-249-71-95(164)132(216)186-112(68-201)149(233)191-116-73-251-252-74-117(152(236)194-126(80(9)10)155(239)182-104(57-87-37-41-92(205)42-38-87)139(223)177-103(140(224)190-115)56-86-30-22-21-23-31-86)189-135(219)98(45-47-121(208)209)172-133(217)97(34-26-27-50-163)171-142(226)109(63-123(212)213)180-136(220)100(49-53-248-18)173-137(221)101(54-77(3)4)176-147(231)113(69-202)187-148(232)114(70-203)188-151(116)235/h21-25,30-33,37-44,65-67,75-85,95,97-119,125-131,168,201-206H,19-20,26-29,34-36,45-64,68-74,163-164H2,1-18H3,(H2,165,207)(H,166,169)(H,167,170)(H,171,226)(H,172,217)(H,173,221)(H,174,237)(H,175,225)(H,176,231)(H,177,223)(H,178,218)(H,179,234)(H,180,220)(H,181,222)(H,182,239)(H,183,242)(H,184,240)(H,185,238)(H,186,216)(H,187,232)(H,188,235)(H,189,219)(H,190,224)(H,191,233)(H,192,227)(H,193,228)(H,194,236)(H,195,241)(H,196,230)(H,197,243)(H,198,229)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,246,247)/t83-,84-,85+,95-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,125-,126-,127-,128-,129-,130-,131-/m0/s1
InChIKey
JKSRICZEYPPRFI-QPAZCVSESA-N
Chemical Structure
2D Structure
2D structure of Big Endothelin-1 (1-31) (human, bovine)
CAS: 133972-52-8
CID: 131846909
Formula: C162H236N38O47S5
MW: 3628.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3628.2
XLogP3-4.4
Hydrogen Bond Donor Count45
Hydrogen Bond Acceptor Count56
Rotatable Bond Count78
Exact Mass3626.5882175
Monoisotopic Mass3625.5848627
Topological Polar Surface Area1460 Ų
Heavy Atom Count252
Formal Charge0
Complexity8470
Isotope Atom Count0
Defined Atom Stereocenter Count34
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5818489Endothelin-1 (1-31)(Human)
4360-sEndothelin-1 (1-31) (Human)
HY-P4159BEndothelin-1 (1-31) (Human) (acetate)
GTR19062155-01Endothelin-1 (1-31) (Human) TFA
HY-P4159A-01Endothelin-1 (1-31) (Human) (TFA)
T76564L-01Endothelin-1 (1-31) (Human) acetate
MBS5818490Endothelin-1 (1-31)(Human) acetate
MBS5819733Endothelin-1 (1-31)(Human) TFA
H-5818.0500Big Endothelin-1 (1-31) (human, bovine)
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