methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C64H81ClN10O14 — CID 58512672

About methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 58512672) has the molecular formula C64H81ClN10O14 and a molecular weight of 1249.86 g/mol. Its IUPAC name is methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 58512672
• Molecular Formula: C64H81ClN10O14
• Molecular Weight: 1249.86 g/mol
• Exact Mass: 1248.56
• IUPAC Name: methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c2c(CC(=O)N(C)CCN(C)C(=O)OCc3ccc(CC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCNC(=O)CCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2o1
• InChI: InChI=1S/C64H81ClN10O14/c1-38(2)46(12-9-23-67-52(77)14-11-25-74-53(78)21-22-54(74)79)60(81)70-47(13-10-24-68-63(66)84)49(76)30-40-15-17-41(18-16-40)37-88-64(85)73(7)27-26-72(6)55(80)34-43-32-48-57(58-56(62(83)86-8)39(3)69-59(43)58)44(35-65)36-75(48)61(82)51-33-42-31-45(19-20-50(42)89-51)87-29-28-71(4)5/h15-22,31-33,38,44,46-47,69H,9-14,23-30,34-37H2,1-8H3,(H,67,77)(H,70,81)(H3,66,68,84)/t44-,46+,47?/m1/s1
• InChIKey: HWXKLYNRTPPHCQ-APOWWDFKSA-N
• XLogP: 6.12
• TPSA: 305.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.86
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 58512672) is methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C)[nH]c2c(CC(=O)N(C)CCN(C)C(=O)OCc3ccc(CC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCNC(=O)CCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2o1.

What is the InChIKey of methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is HWXKLYNRTPPHCQ-APOWWDFKSA-N. The full InChI is InChI=1S/C64H81ClN10O14/c1-38(2)46(12-9-23-67-52(77)14-11-25-74-53(78)21-22-54(74)79)60(81)70-47(13-10-24-68-63(66)84)49(76)30-40-15-17-41(18-16-40)37-88-64(85)73(7)27-26-72(6)55(80)34-43-32-48-57(58-56(62(83)86-8)39(3)69-59(43)58)44(35-65)36-75(48)61(82)51-33-42-31-45(19-20-50(42)89-51)87-29-28-71(4)5/h15-22,31-33,38,44,46-47,69H,9-14,23-30,34-37H2,1-8H3,(H,67,77)(H,70,81)(H3,66,68,84)/t44-,46+,47?/m1/s1.

What are the key properties of methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 1249.86 g/mol, XLogP of 6.12, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-4-[2-[2-[[4-[6-(carbamoylamino)-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl-methylamino]-2-oxoethyl]-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 58512672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).