[4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate

C78H98Cl2N7O23PS2 — CID 147877153

About [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate

[4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 147877153) has the molecular formula C78H98Cl2N7O23PS2 and a molecular weight of 1667.68 g/mol. Its IUPAC name is [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 147877153
• Molecular Formula: C78H98Cl2N7O23PS2
• Molecular Weight: 1667.68 g/mol
• Exact Mass: 1665.53
• IUPAC Name: [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(CCN(CCOC)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN2C(=O)CC(SC)C2=O)C(C)C)cc1
• InChI: InChI=1S/C78H98Cl2N7O23PS2/c1-50(2)72(82-68(89)21-27-102-31-33-104-35-37-106-39-40-107-38-36-105-34-32-103-30-26-85-69(90)44-67(112-6)76(85)94)62(88)41-51(3)73(91)81-55-17-15-52(16-18-55)49-108-77(95)83(24-28-100-4)22-23-84(25-29-101-5)78(96)109-63-42-60-70(58-13-9-7-11-56(58)63)53(45-79)47-86(60)74(92)65-19-20-66(113-65)75(93)87-48-54(46-80)71-59-14-10-8-12-57(59)64(43-61(71)87)110-111(97,98)99/h7-20,42-43,50-51,53-54,67,72H,21-41,44-49H2,1-6H3,(H,81,91)(H,82,89)(H2,97,98,99)/t51-,53-,54-,67?,72+/m1/s1
• InChIKey: HZSZGZKWXBENQR-SHXSDBQGSA-N
• XLogP: 9.88
• TPSA: 352.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.68
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

The IUPAC name of [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate (CID 147877153) is [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

The canonical SMILES for [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate is COCCN(CCN(CCOC)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN2C(=O)CC(SC)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

The InChIKey is HZSZGZKWXBENQR-SHXSDBQGSA-N. The full InChI is InChI=1S/C78H98Cl2N7O23PS2/c1-50(2)72(82-68(89)21-27-102-31-33-104-35-37-106-39-40-107-38-36-105-34-32-103-30-26-85-69(90)44-67(112-6)76(85)94)62(88)41-51(3)73(91)81-55-17-15-52(16-18-55)49-108-77(95)83(24-28-100-4)22-23-84(25-29-101-5)78(96)109-63-42-60-70(58-13-9-7-11-56(58)63)53(45-79)47-86(60)74(92)65-19-20-66(113-65)75(93)87-48-54(46-80)71-59-14-10-8-12-57(59)64(43-61(71)87)110-111(97,98)99/h7-20,42-43,50-51,53-54,67,72H,21-41,44-49H2,1-6H3,(H,81,91)(H,82,89)(H2,97,98,99)/t51-,53-,54-,67?,72+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

[4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 1667.68 g/mol, XLogP of 9.88, 47 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2,6-dimethyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 147877153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).