[4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C64H85ClN5O15P — CID 160817379

About [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 160817379) has the molecular formula C64H85ClN5O15P and a molecular weight of 1230.83 g/mol. Its IUPAC name is [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 160817379
• Molecular Formula: C64H85ClN5O15P
• Molecular Weight: 1230.83 g/mol
• Exact Mass: 1229.55
• IUPAC Name: [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCCCC(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c4ccccc54)c(C)cc3C(=O)N3CCC[C@H]3C2O)cc1
• InChI: InChI=1S/C64H85ClN5O15P/c1-12-32-80-60(76)67-48(23-17-18-30-66-59(75)82-62(3,4)5)52(71)35-42-26-28-43(29-27-42)40-81-61(77)70-50-36-53(41(2)34-47(50)57(73)68-31-20-24-49(68)58(70)74)79-33-19-13-14-25-55(72)69-39-44(38-65)56-46-22-16-15-21-45(46)54(37-51(56)69)83-86(78,84-63(6,7)8)85-64(9,10)11/h12,15-16,21-22,26-29,34,36-37,44,48-49,58,74H,1,13-14,17-20,23-25,30-33,35,38-40H2,2-11H3,(H,66,75)(H,67,76)/t44-,48+,49+,58?/m1/s1
• InChIKey: KYDPUVJKLOTXCI-YADPQJQDSA-N
• XLogP: 12.74
• TPSA: 238.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.83
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 160817379) is [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCCCC(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c4ccccc54)c(C)cc3C(=O)N3CCC[C@H]3C2O)cc1.

What is the InChIKey of [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KYDPUVJKLOTXCI-YADPQJQDSA-N. The full InChI is InChI=1S/C64H85ClN5O15P/c1-12-32-80-60(76)67-48(23-17-18-30-66-59(75)82-62(3,4)5)52(71)35-42-26-28-43(29-27-42)40-81-61(77)70-50-36-53(41(2)34-47(50)57(73)68-31-20-24-49(68)58(70)74)79-33-19-13-14-25-55(72)69-39-44(38-65)56-46-22-16-15-21-45(46)54(37-51(56)69)83-86(78,84-63(6,7)8)85-64(9,10)11/h12,15-16,21-22,26-29,34,36-37,44,48-49,58,74H,1,13-14,17-20,23-25,30-33,35,38-40H2,2-11H3,(H,66,75)(H,67,76)/t44-,48+,49+,58?/m1/s1.

What are the key properties of [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1230.83 g/mol, XLogP of 12.74, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 160817379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).