2-[[2-[[2-[[2-[[2-[[6-azanyl-2-[(2-azanyl-3-sulfanyl-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-azanyl-3-sulfanyl-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-amino-3-sulfanyl-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-amino-3-mercapto-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-amino-3-sulfanylpropanoyl)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-amino-3-mercapto-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: C39H58N8O11S2 MolecularWeight: 879.05482

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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(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(CS)N

InChI

InChI=1S/C39H58N8O11S2/c1-3-21(2)32(47-34(52)27(6-4-5-15-40)42-33(51)26(41)19-59)38(56)44-29(17-23-9-13-25(50)14-10-23)35(53)45-30(18-48)37(55)43-28(16-22-7-11-24(49)12-8-22)36(54)46-31(20-60)39(57)58/h7-14,21,26-32,48-50,59-60H,3-6,15-20,40-41H2,1-2H3,(H,42,51)(H,43,55)(H,44,56)(H,45,53)(H,46,54)(H,47,52)(H,57,58)