2-[[2-[[2-[[2-[[2-[[6-azanyl-2-[[2-[(2-azanyl-3-sulfanyl-propanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: 2-[[2-[[2-[[2-[[2-[[6-azanyl-2-[[2-[(2-azanyl-3-sulfanyl-propanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-3-sulfanyl-propanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-3-mercapto-1-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-3-mercapto-propanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propionic acid Formula: C50H68N10O12S2 MolecularWeight: 1065.26472

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CS)N

Isomeric SMILES

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CS)N

InChI

InChI=1S/C50H68N10O12S2/c1-3-27(2)42(60-44(65)36(10-6-7-19-51)54-47(68)39(55-43(64)34(52)25-73)22-30-23-53-35-9-5-4-8-33(30)35)49(70)57-38(21-29-13-17-32(63)18-14-29)45(66)58-40(24-61)48(69)56-37(20-28-11-15-31(62)16-12-28)46(67)59-41(26-74)50(71)72/h4-5,8-9,11-18,23,27,34,36-42,53,61-63,73-74H,3,6-7,10,19-22,24-26,51-52H2,1-2H3,(H,54,68)(H,55,64)(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,65)(H,71,72)