2-[[2-[[1-[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid

Systemtic Name: 2-[[2-[[1-[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid Openeye Name: 2-[[2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid CAS Name: 2-[[2-[[[1-[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]propanoic acid IUPAC Name: 2-[[2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid Traditional Name: 2-[[2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-mercapto-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propionic acid Formula: C37H52N10O9S MolecularWeight: 812.93538

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C)C(=O)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(CS)NC(=O)C(CO)N

Isomeric SMILES

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C)C(=O)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(CS)NC(=O)C(CO)N

InChI

InChI=1S/C37H52N10O9S/c1-19(2)11-28(45-33(51)27(13-22-15-39-18-41-22)43-34(52)29(17-57)46-31(49)24(38)16-48)36(54)47-10-6-9-30(47)35(53)44-26(32(50)42-20(3)37(55)56)12-21-14-40-25-8-5-4-7-23(21)25/h4-5,7-8,14-15,18-20,24,26-30,40,48,57H,6,9-13,16-17,38H2,1-3H3,(H,39,41)(H,42,50)(H,43,52)(H,44,53)(H,45,51)(H,46,49)(H,55,56)