[4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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

C133H168Cl2N14O30P2 — CID 157372503

About [4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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 157372503) has the molecular formula C133H168Cl2N14O30P2 and a molecular weight of 2575.73 g/mol. Its IUPAC name is [4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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: 157372503
• Molecular Formula: C133H168Cl2N14O30P2
• Molecular Weight: 2575.73 g/mol
• Exact Mass: 2573.09
• IUPAC Name: [4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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: CNCCCC[C@H](NC(=O)C1(C(=O)NCCCCCN2C(=O)C=CC2=O)CCC1)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.Cc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OP(=O)(O)O)c1ccccc31)N(C(=O)OCc1ccc(CC(=O)[C@H](CCCCN)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(O)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C71H93ClN7O15P.C62H75ClN7O15P/c1-46-39-52-55(41-58(46)90-38-18-9-11-25-60(81)78-44-49(43-72)63-51-22-13-12-21-50(51)59(42-56(63)78)92-95(89,93-69(2,3)4)94-70(5,6)7)79(65(85)54-24-19-37-76(54)64(52)84)68(88)91-45-48-28-26-47(27-29-48)40-57(80)53(23-14-16-34-73-8)75-67(87)71(32-20-33-71)66(86)74-35-15-10-17-36-77-61(82)30-31-62(77)83;1-39-32-45-48(34-51(39)83-31-11-2-4-18-53(72)69-37-42(36-63)56-44-15-6-5-14-43(44)52(35-49(56)69)85-86(80,81)82)70(58(76)47-17-12-30-67(47)57(45)75)61(79)84-38-41-21-19-40(20-22-41)33-50(71)46(16-7-8-27-64)66-60(78)62(25-13-26-62)59(77)65-28-9-3-10-29-68-54(73)23-24-55(68)74/h12-13,21-22,26-31,39,41-42,49,53-54,65,73,85H,9-11,14-20,23-25,32-38,40,43-45H2,1-8H3,(H,74,86)(H,75,87);5-6,14-15,19-24,32,34-35,42,46-47,58,76H,2-4,7-13,16-18,25-31,33,36-38,64H2,1H3,(H,65,77)(H,66,78)(H2,80,81,82)/t49-,53+,54+,65?;42-,46+,47+,58?/m11/s1
• InChIKey: BJXULSKSLORHCQ-YSFGQRQLSA-N
• XLogP: 18.14
• TPSA: 574.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 59
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2575.73
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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 157372503) is [4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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 CNCCCC[C@H](NC(=O)C1(C(=O)NCCCCCN2C(=O)C=CC2=O)CCC1)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.Cc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OP(=O)(O)O)c1ccccc31)N(C(=O)OCc1ccc(CC(=O)[C@H](CCCCN)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(O)[C@@H]1CCCN1C2=O.

What is the InChIKey of [4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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 BJXULSKSLORHCQ-YSFGQRQLSA-N. The full InChI is InChI=1S/C71H93ClN7O15P.C62H75ClN7O15P/c1-46-39-52-55(41-58(46)90-38-18-9-11-25-60(81)78-44-49(43-72)63-51-22-13-12-21-50(51)59(42-56(63)78)92-95(89,93-69(2,3)4)94-70(5,6)7)79(65(85)54-24-19-37-76(54)64(52)84)68(88)91-45-48-28-26-47(27-29-48)40-57(80)53(23-14-16-34-73-8)75-67(87)71(32-20-33-71)66(86)74-35-15-10-17-36-77-61(82)30-31-62(77)83;1-39-32-45-48(34-51(39)83-31-11-2-4-18-53(72)69-37-42(36-63)56-44-15-6-5-14-43(44)52(35-49(56)69)85-86(80,81)82)70(58(76)47-17-12-30-67(47)57(45)75)61(79)84-38-41-21-19-40(20-22-41)33-50(71)46(16-7-8-27-64)66-60(78)62(25-13-26-62)59(77)65-28-9-3-10-29-68-54(73)23-24-55(68)74/h12-13,21-22,26-31,39,41-42,49,53-54,65,73,85H,9-11,14-20,23-25,32-38,40,43-45H2,1-8H3,(H,74,86)(H,75,87);5-6,14-15,19-24,32,34-35,42,46-47,58,76H,2-4,7-13,16-18,25-31,33,36-38,64H2,1H3,(H,65,77)(H,66,78)(H2,80,81,82)/t49-,53+,54+,65?;42-,46+,47+,58?/m11/s1.

What are the key properties of [4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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 2575.73 g/mol, XLogP of 18.14, 59 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-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)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]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 157372503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).