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

C62H77ClN10O12S — CID 147238256

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

[(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 147238256) has the molecular formula C62H77ClN10O12S and a molecular weight of 1221.88 g/mol. Its IUPAC name is [(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 147238256
• Molecular Formula: C62H77ClN10O12S
• Molecular Weight: 1221.88 g/mol
• Exact Mass: 1220.51
• IUPAC Name: [(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: Cc1csc2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(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(OCCN3CCCC3)ccc2[nH]1
• InChI: InChI=1S/C62H77ClN10O12S/c1-38(2)56(68-51(75)13-7-6-8-25-72-52(76)20-21-53(72)77)49(74)32-41(12-11-22-65-60(64)80)58(78)66-44-16-14-40(15-17-44)36-84-61(81)69(4)26-27-70(5)62(82)85-50-33-48-55(54-39(3)37-86-57(50)54)43(34-63)35-73(48)59(79)47-31-42-30-45(18-19-46(42)67-47)83-29-28-71-23-9-10-24-71/h14-21,30-31,33,37-38,41,43,56,67H,6-13,22-29,32,34-36H2,1-5H3,(H,66,78)(H,68,75)(H3,64,65,80)/t41-,43+,56+/m1/s1
• InChIKey: CKGMPDIHWLNEDB-YKJFPWRRSA-N
• XLogP: 8.44
• TPSA: 275.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.88
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 147238256) is [(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

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

The canonical SMILES for [(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is Cc1csc2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(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(OCCN3CCCC3)ccc2[nH]1.

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

The InChIKey is CKGMPDIHWLNEDB-YKJFPWRRSA-N. The full InChI is InChI=1S/C62H77ClN10O12S/c1-38(2)56(68-51(75)13-7-6-8-25-72-52(76)20-21-53(72)77)49(74)32-41(12-11-22-65-60(64)80)58(78)66-44-16-14-40(15-17-44)36-84-61(81)69(4)26-27-70(5)62(82)85-50-33-48-55(54-39(3)37-86-57(50)54)43(34-63)35-73(48)59(79)47-31-42-30-45(18-19-46(42)67-47)83-29-28-71-23-9-10-24-71/h14-21,30-31,33,37-38,41,43,56,67H,6-13,22-29,32,34-36H2,1-5H3,(H,66,78)(H,68,75)(H3,64,65,80)/t41-,43+,56+/m1/s1.

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

[(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1221.88 g/mol, XLogP of 8.44, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 147238256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).