(phenylmethyl) N-[(5S)-6-azanyl-5-[[(2S)-2-[[(3S)-2-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]-6-oxidanylidene-hexyl]carbamate

Systemtic Name: (phenylmethyl) N-[(5S)-6-azanyl-5-[[(2S)-2-[[(3S)-2-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]-6-oxidanylidene-hexyl]carbamate Openeye Name: benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]carbamate CAS Name: N-[(5S)-6-amino-5-[[(2S)-2-[[[(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-6-oxohexyl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate Traditional Name: N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-6-keto-hexyl]carbamic acid benzyl ester Formula: C49H60N6O9 MolecularWeight: 877.0355

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCCNC(=O)OCC5=CC=CC=C5)C(=O)N)NC(=O)OC(C)(C)C)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCNC(=O)OCC5=CC=CC=C5)C(=O)N)NC(=O)OC(C)(C)C)C)O

InChI

InChI=1S/C49H60N6O9/c1-31-24-37(56)25-32(2)38(31)28-41(54-48(62)64-49(3,4)5)46(60)55-29-36-21-13-12-20-35(36)27-42(55)45(59)53-40(26-33-16-8-6-9-17-33)44(58)52-39(43(50)57)22-14-15-23-51-47(61)63-30-34-18-10-7-11-19-34/h6-13,16-21,24-25,39-42,56H,14-15,22-23,26-30H2,1-5H3,(H2,50,57)(H,51,61)(H,52,58)(H,53,59)(H,54,62)/t39-,40-,41-,42-/m0/s1