2-[2-[[6-azanyl-2-[[2-[2-[[2-[[2-[[2-[[2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]hexanoyl]amino]propanoylamino]pentanedioic acid

Systemtic Name: 2-[2-[[6-azanyl-2-[[2-[2-[[2-[[2-[[2-[[2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]hexanoyl]amino]propanoylamino]pentanedioic acid Openeye Name: 2-[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylsulfanyl-butanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]hexanoyl]amino]propanoylamino]pentanedioic acid CAS Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]pentanedioic acid IUPAC Name: 2-[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoylamino]pentanedioic acid Traditional Name: 2-[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-[[2-[[2-amino-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]hexanoyl]amino]propanoylamino]glutaric acid Formula: C52H75N13O14S2 MolecularWeight: 1170.3606

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)N

Isomeric SMILES

CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)N

InChI

InChI=1S/C52H75N13O14S2/c1-29(43(69)60-36(52(78)79)17-18-42(67)68)57-46(72)35(16-10-11-20-53)59-47(73)37(22-31-12-6-4-7-13-31)61-44(70)30(2)58-51(77)41(27-80)65-48(74)38(23-32-14-8-5-9-15-32)63-50(76)40(26-66)64-49(75)39(24-33-25-55-28-56-33)62-45(71)34(54)19-21-81-3/h4-9,12-15,25,28-30,34-41,66,80H,10-11,16-24,26-27,53-54H2,1-3H3,(H,55,56)(H,57,72)(H,58,77)(H,59,73)(H,60,69)(H,61,70)(H,62,71)(H,63,76)(H,64,75)(H,65,74)(H,67,68)(H,78,79)