EBN

(S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide

Created:2012-10-26
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count2
Bond Count88
Aromatic Bond Count6
2D diagram of EBN
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Chemical Component Summary

Name(S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide
Synonyms3,4-dichlorophenylacetyl-Lys-Lys-GCMA
Systematic Name (OpenEye OEToolkits)(2S)-6-azanyl-N-[(2S)-6-azanyl-1-[(4-carbamimidamidocyclohexyl)methylamino]-1-oxidanylidene-hexan-2-yl]-2-[2-(3,4-dichlorophenyl)ethanoylamino]hexanamide
FormulaC28 H46 Cl2 N8 O3
Molecular Weight613.623
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1Cl)CC(=O)NC(C(=O)NC(C(=O)NCC2CCC(NC(=[N@H])N)CC2)CCCCN)CCCCN
SMILESCACTVS3.370NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[CH]2CC[CH](CC2)NC(N)=N
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC2CCC(CC2)NC(=N)N)Cl)Cl
Canonical SMILESCACTVS3.370 NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)NC(N)=N
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C(\N)/NC1CCC(CC1)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(c(c2)Cl)Cl
InChIInChI1.03 InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1
InChIKeyInChI1.03 OWKCLMWSCHVRNJ-BTDFZRAWSA-N