[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate

C60H64ClN9O13 — CID 162106859

About [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate

[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate (PubChem CID 162106859) has the molecular formula C60H64ClN9O13 and a molecular weight of 1154.67 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate
• PubChem CID: 162106859
• Molecular Formula: C60H64ClN9O13
• Molecular Weight: 1154.67 g/mol
• Exact Mass: 1153.43
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate
• SMILES: CC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCOCCN2C(=O)C=CC2=O)C(=O)Oc2cc3c(c4c(C)cccc24)[C@H](CCl)CN3C(=O)c2cn3cc(NC(=O)c4ccc(O)cc4)ccc3n2)cc1)C(C)C
• InChI: InChI=1S/C60H64ClN9O13/c1-35(2)55(62-38(5)71)48(73)28-37(4)56(76)63-42-14-10-39(11-15-42)34-82-59(79)66(6)22-23-67(24-26-81-27-25-69-51(74)20-21-52(69)75)60(80)83-49-29-47-54(53-36(3)8-7-9-45(49)53)41(30-61)31-70(47)58(78)46-33-68-32-43(16-19-50(68)65-46)64-57(77)40-12-17-44(72)18-13-40/h7-21,29,32-33,35,37,41,55,72H,22-28,30-31,34H2,1-6H3,(H,62,71)(H,63,76)(H,64,77)/t37-,41-,55+/m1/s1
• InChIKey: SKPXXHMVGKVDOH-MAUBRREUSA-N
• XLogP: 7.44
• TPSA: 267.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.67
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
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 [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate (CID 162106859) is [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate is CC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCOCCN2C(=O)C=CC2=O)C(=O)Oc2cc3c(c4c(C)cccc24)[C@H](CCl)CN3C(=O)c2cn3cc(NC(=O)c4ccc(O)cc4)ccc3n2)cc1)C(C)C.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?

The InChIKey is SKPXXHMVGKVDOH-MAUBRREUSA-N. The full InChI is InChI=1S/C60H64ClN9O13/c1-35(2)55(62-38(5)71)48(73)28-37(4)56(76)63-42-14-10-39(11-15-42)34-82-59(79)66(6)22-23-67(24-26-81-27-25-69-51(74)20-21-52(69)75)60(80)83-49-29-47-54(53-36(3)8-7-9-45(49)53)41(30-61)31-70(47)58(78)46-33-68-32-43(16-19-50(68)65-46)64-57(77)40-12-17-44(72)18-13-40/h7-21,29,32-33,35,37,41,55,72H,22-28,30-31,34H2,1-6H3,(H,62,71)(H,63,76)(H,64,77)/t37-,41-,55+/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?

[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate has a molecular weight of 1154.67 g/mol, XLogP of 7.44, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate is sourced from PubChem (CID 162106859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).