[(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate

C75H90ClN11O13S — CID 158856573

About [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate

[(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate (PubChem CID 158856573) has the molecular formula C75H90ClN11O13S and a molecular weight of 1421.13 g/mol. Its IUPAC name is [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate
• PubChem CID: 158856573
• Molecular Formula: C75H90ClN11O13S
• Molecular Weight: 1421.13 g/mol
• Exact Mass: 1419.61
• IUPAC Name: [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate
• SMILES: Cc1csc2c(OC(=O)N(C)CC(C)(C)CN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OCCN5CCCC5)ccc4[nH]3)ccc2[nH]1
• InChI: InChI=1S/C75H90ClN11O13S/c1-45(2)68(82-63(90)17-9-8-12-30-86-64(91)26-27-65(86)92)60(88)37-48(15-10-11-16-62(77)89)70(93)78-52-20-18-47(19-21-52)41-99-73(96)83(6)43-75(4,5)44-84(7)74(97)100-61-38-59-67(66-46(3)42-101-69(61)66)51(39-76)40-87(59)72(95)58-36-49-33-53(22-24-55(49)81-58)79-71(94)57-35-50-34-54(23-25-56(50)80-57)98-32-31-85-28-13-14-29-85/h18-27,33-36,38,42,45,48,51,68,80-81H,8-17,28-32,37,39-41,43-44H2,1-7H3,(H2,77,89)(H,78,93)(H,79,94)(H,82,90)/t48-,51+,68+/m1/s1
• InChIKey: JACZSMMELACTHE-BJJKDXMFSA-N
• XLogP: 11.79
• TPSA: 308.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1421.13
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	6
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 [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate?

The IUPAC name of [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate (CID 158856573) is [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate.

What is the SMILES notation for [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate?

The canonical SMILES for [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate is Cc1csc2c(OC(=O)N(C)CC(C)(C)CN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OCCN5CCCC5)ccc4[nH]3)ccc2[nH]1.

What is the InChIKey of [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate?

The InChIKey is JACZSMMELACTHE-BJJKDXMFSA-N. The full InChI is InChI=1S/C75H90ClN11O13S/c1-45(2)68(82-63(90)17-9-8-12-30-86-64(91)26-27-65(86)92)60(88)37-48(15-10-11-16-62(77)89)70(93)78-52-20-18-47(19-21-52)41-99-73(96)83(6)43-75(4,5)44-84(7)74(97)100-61-38-59-67(66-46(3)42-101-69(61)66)51(39-76)40-87(59)72(95)58-36-49-33-53(22-24-55(49)81-58)79-71(94)57-35-50-34-54(23-25-56(50)80-57)98-32-31-85-28-13-14-29-85/h18-27,33-36,38,42,45,48,51,68,80-81H,8-17,28-32,37,39-41,43-44H2,1-7H3,(H2,77,89)(H,78,93)(H,79,94)(H,82,90)/t48-,51+,68+/m1/s1.

What are the key properties of [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate?

[(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate has a molecular weight of 1421.13 g/mol, XLogP of 11.79, 33 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate is sourced from PubChem (CID 158856573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).