[(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate

C65H78ClN15O16 — CID 159177175

About [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate

[(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate (PubChem CID 159177175) has the molecular formula C65H78ClN15O16 and a molecular weight of 1360.88 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate
• PubChem CID: 159177175
• Molecular Formula: C65H78ClN15O16
• Molecular Weight: 1360.88 g/mol
• Exact Mass: 1359.54
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate
• SMILES: COCCn1cc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCCC(N)=O)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCN6C(=O)C=CC6=O)C(C)C)cc4)c4cccc(C)c54)cc3c2)nn1
• InChI: InChI=1S/C65H78ClN15O16/c1-38(2)57(74-63(90)95-28-27-94-26-24-80-53(84)17-18-54(80)85)50(82)31-41(10-7-19-69-62(68)89)59(86)71-44-15-13-40(14-16-44)37-96-64(91)77(4)21-22-78(20-8-12-52(67)83)65(92)97-51-32-49-56(55-39(3)9-6-11-46(51)55)43(33-66)35-81(49)61(88)47-30-42-29-45(34-70-58(42)73-47)72-60(87)48-36-79(76-75-48)23-25-93-5/h6,9,11,13-18,29-30,32,34,36,38,41,43,57H,7-8,10,12,19-28,31,33,35,37H2,1-5H3,(H2,67,83)(H,70,73)(H,71,86)(H,72,87)(H,74,90)(H3,68,69,89)/t41-,43-,57+/m1/s1
• InChIKey: WPDCZSIVICYALC-BWKRCUQNSA-N
• XLogP: 5.49
• TPSA: 406.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1360.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate (CID 159177175) is [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate is COCCn1cc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCCC(N)=O)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCN6C(=O)C=CC6=O)C(C)C)cc4)c4cccc(C)c54)cc3c2)nn1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate?

The InChIKey is WPDCZSIVICYALC-BWKRCUQNSA-N. The full InChI is InChI=1S/C65H78ClN15O16/c1-38(2)57(74-63(90)95-28-27-94-26-24-80-53(84)17-18-54(80)85)50(82)31-41(10-7-19-69-62(68)89)59(86)71-44-15-13-40(14-16-44)37-96-64(91)77(4)21-22-78(20-8-12-52(67)83)65(92)97-51-32-49-56(55-39(3)9-6-11-46(51)55)43(33-66)35-81(49)61(88)47-30-42-29-45(34-70-58(42)73-47)72-60(87)48-36-79(76-75-48)23-25-93-5/h6,9,11,13-18,29-30,32,34,36,38,41,43,57H,7-8,10,12,19-28,31,33,35,37H2,1-5H3,(H2,67,83)(H,70,73)(H,71,86)(H,72,87)(H,74,90)(H3,68,69,89)/t41-,43-,57+/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate?

[(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate has a molecular weight of 1360.88 g/mol, XLogP of 5.49, 34 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[[1-(2-methoxyethyl)triazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-(4-amino-4-oxobutyl)-N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 159177175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).