2-[2-[[2-[[2-[[2-[(2-azanyl-3-sulfanyl-propanoyl)amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: 2-[2-[[2-[[2-[[2-[(2-azanyl-3-sulfanyl-propanoyl)amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: 2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanyl-propanoyl)amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: 2-[[2-[[2-[[2-[[2-[(2-amino-3-mercapto-1-oxopropyl)amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: 2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: 2-[[2-[[2-[[2-[[2-[(2-amino-3-mercapto-propanoyl)amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C34H41N9O9S MolecularWeight: 751.80924

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CNC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CS)N

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CNC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CS)N

InChI

InChI=1S/C34H41N9O9S/c35-23(16-53)30(47)43-28(15-44)33(50)41-25(9-18-5-7-21(45)8-6-18)32(49)42-26(11-20-13-36-17-39-20)31(48)38-14-29(46)40-27(34(51)52)10-19-12-37-24-4-2-1-3-22(19)24/h1-8,12-13,17,23,25-28,37,44-45,53H,9-11,14-16,35H2,(H,36,39)(H,38,48)(H,40,46)(H,41,50)(H,42,49)(H,43,47)(H,51,52)