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Lyn peptide inhibitor

CAT: 0926-XIA01818-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-XIA01818-01Size:1 mg
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CAS Number
222018-18-0
Smiles
CCCCCCCCCCCCCCCCCC (=O) NC (CC1=CC=C (C=C1) O) C (=O) NCC (=O) NC (CC2=CC=C (C=C2) O) C (=O) NC (CCCNC (=N) N) C (=O) NC (CC (C) C) C (=O) NC (CCCNC (=N) N) C (=O) NC (CCCNC (=N) N) C (=O) NC (CCCCN) C (=O) NC (CC3=CNC4=CC=CC=C43) C (=O) NC (CCC (=O) O) C (=O) NC (CCC (=O) O) C (=O) NC (CCCCN) C (=O) NC (C (C) CC) C (=O) N5CCCC5C (=O) NC (CC (=O) N) C (=O) N6CCCC6C (=O) N
Molecular Formula
C115H184N30O24
Molecular Weight
2,370.9 g/mol
Controlled
No

Chemical Information

Lyn peptide inhibitor
CAS Number222018-18-0
PubChem CID90001265
IUPAC Name(4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-4-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(octadecanoylamino)propanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC115H184N30O24
Molecular Weight2370.9
XLogP0.5
Topological Polar Surface Area903
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count29
Rotatable Bond Count87
Heavy Atom Count169
Formal Charge0
Complexity4980
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(=O)N)C(=O)N6CCC[C@H]6C(=O)N
InChI
InChI=1S/C115H184N30O24/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42-93(149)131-86(63-71-43-47-74(146)48-44-71)99(156)130-68-94(150)132-87(64-72-45-49-75(147)50-46-72)108(165)137-82(39-30-59-128-115(124)125)103(160)140-85(62-69(3)4)107(164)136-81(38-29-58-127-114(122)123)101(158)135-80(37-28-57-126-113(120)121)100(157)133-78(35-24-26-55-116)102(159)141-88(65-73-67-129-77-34-23-22-33-76(73)77)109(166)139-84(52-54-96(153)154)105(162)138-83(51-53-95(151)152)104(161)134-79(36-25-27-56-117)106(163)143-97(70(5)7-2)112(169)145-61-32-41-91(145)110(167)142-89(66-92(118)148)111(168)144-60-31-40-90(144)98(119)155/h22-23,33-34,43-50,67,69-70,78-91,97,129,146-147H,6-21,24-32,35-42,51-66,68,116-117H2,1-5H3,(H2,118,148)(H2,119,155)(H,130,156)(H,131,149)(H,132,150)(H,133,157)(H,134,161)(H,135,158)(H,136,164)(H,137,165)(H,138,162)(H,139,166)(H,140,160)(H,141,159)(H,142,167)(H,143,163)(H,151,152)(H,153,154)(H4,120,121,126)(H4,122,123,127)(H4,124,125,128)/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-/m0/s1
InChIKey
MITSVNFZLBORMW-QMGLJYLZSA-N
Chemical Structure
2D Structure
2D structure of Lyn peptide inhibitor
CAS: 222018-18-0
CID: 90001265
Formula: C115H184N30O24
MW: 2370.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight2370.9
XLogP30.5
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count29
Rotatable Bond Count87
Exact Mass2370.4133317
Monoisotopic Mass2369.4099769
Topological Polar Surface Area903 Ų
Heavy Atom Count169
Formal Charge0
Complexity4980
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes