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

C68H80ClN9O12S — CID 148566098

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

[4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 148566098) has the molecular formula C68H80ClN9O12S and a molecular weight of 1282.96 g/mol. Its IUPAC name is [4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 148566098
• Molecular Formula: C68H80ClN9O12S
• Molecular Weight: 1282.96 g/mol
• Exact Mass: 1281.53
• IUPAC Name: [4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: Cc1csc2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN3CCCC3)ccc2[nH]1
• InChI: InChI=1S/C68H80ClN9O12S/c1-43(2)34-52(73-65(84)53(35-45-14-8-6-9-15-45)72-58(80)16-10-7-11-29-77-60(82)25-26-61(77)83)56(79)23-24-59(81)70-49-19-17-46(18-20-49)41-89-67(86)74(4)30-31-75(5)68(87)90-57-38-55-63(62-44(3)42-91-64(57)62)48(39-69)40-78(55)66(85)54-37-47-36-50(21-22-51(47)71-54)88-33-32-76-27-12-13-28-76/h6,8-9,14-15,17-22,25-26,36-38,42-43,48,52-53,71H,7,10-13,16,23-24,27-35,39-41H2,1-5H3,(H,70,81)(H,72,80)(H,73,84)/t48-,52+,53+/m1/s1
• InChIKey: MVYNHLIJGYBPQJ-AOCSPKPASA-N
• XLogP: 9.88
• TPSA: 249.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.96
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
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 [4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 148566098) is [4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

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

The canonical SMILES for [4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is Cc1csc2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN3CCCC3)ccc2[nH]1.

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

The InChIKey is MVYNHLIJGYBPQJ-AOCSPKPASA-N. The full InChI is InChI=1S/C68H80ClN9O12S/c1-43(2)34-52(73-65(84)53(35-45-14-8-6-9-15-45)72-58(80)16-10-7-11-29-77-60(82)25-26-61(77)83)56(79)23-24-59(81)70-49-19-17-46(18-20-49)41-89-67(86)74(4)30-31-75(5)68(87)90-57-38-55-63(62-44(3)42-91-64(57)62)48(39-69)40-78(55)66(85)54-37-47-36-50(21-22-51(47)71-54)88-33-32-76-27-12-13-28-76/h6,8-9,14-15,17-22,25-26,36-38,42-43,48,52-53,71H,7,10-13,16,23-24,27-35,39-41H2,1-5H3,(H,70,81)(H,72,80)(H,73,84)/t48-,52+,53+/m1/s1.

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

[4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1282.96 g/mol, XLogP of 9.88, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 148566098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).