2-[[6-azanyl-2-[[[4-cyclohexyl-3-[[3-(4H-imidazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-2-oxidanyl-butyl]-propan-2-yl-carbamoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[6-azanyl-2-[[[4-cyclohexyl-3-[[3-(4H-imidazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-2-oxidanyl-butyl]-propan-2-yl-carbamoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid Openeye Name: 2-[[6-amino-2-[[[3-[[2-[[2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-butyl]-isopropyl-carbamoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[6-amino-2-[[[[4-cyclohexyl-2-hydroxy-3-[[3-(4H-imidazol-4-yl)-2-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]butyl]-propan-2-ylamino]-oxomethyl]amino]-1-oxohexyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[6-amino-2-[[[4-cyclohexyl-2-hydroxy-3-[[3-(4H-imidazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]-propan-2-ylcarbamoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[6-amino-2-[[[3-[[2-[[2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-butyl]-isopropyl-carbamoyl]amino]hexanoyl]amino]-3-phenyl-propionic acid Formula: C49H73N9O9 MolecularWeight: 932.15882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(CC(C(CC1CCCCC1)NC(=O)C(CC2C=NC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC(C)N(CC(C(CC1CCCCC1)NC(=O)C(CC2C=NC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C49H73N9O9/c1-32(2)58(47(65)56-37(23-15-16-24-50)43(60)55-41(46(63)64)27-35-21-13-8-14-22-35)30-42(59)38(25-33-17-9-6-10-18-33)53-45(62)40(28-36-29-51-31-52-36)54-44(61)39(26-34-19-11-7-12-20-34)57-48(66)67-49(3,4)5/h7-8,11-14,19-22,29,31-33,36-42,59H,6,9-10,15-18,23-28,30,50H2,1-5H3,(H,53,62)(H,54,61)(H,55,60)(H,56,65)(H,57,66)(H,63,64)