[1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C71H92ClN15O17 — CID 123168129

About [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

[1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 123168129) has the molecular formula C71H92ClN15O17 and a molecular weight of 1463.06 g/mol. Its IUPAC name is [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 123168129
• Molecular Formula: C71H92ClN15O17
• Molecular Weight: 1463.06 g/mol
• Exact Mass: 1461.65
• IUPAC Name: [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: CCC(C)(C)OCCC(C)(C)n1cc(C(=O)Nc2ccc3nc(C(=O)N4CC(CCl)c5c4cc(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCCOCCN6C(=O)C=CC6=O)C(C)C)cc4)c4cccc(C)c54)cn3c2)nn1
• InChI: InChI=1S/C71H92ClN15O17/c1-10-71(7,8)103-31-24-70(5,6)87-42-52(80-81-87)63(92)76-49-20-21-56-77-53(41-84(56)40-49)65(94)86-39-47(38-72)60-54(86)37-55(50-14-11-13-45(4)59(50)60)104-69(98)83(28-32-99-34-30-88)27-26-82(9)68(97)102-43-46-16-18-48(19-17-46)75-62(91)51(15-12-25-74-66(73)95)78-64(93)61(44(2)3)79-67(96)101-36-35-100-33-29-85-57(89)22-23-58(85)90/h11,13-14,16-23,37,40-42,44,47,51,61,88H,10,12,15,24-36,38-39,43H2,1-9H3,(H,75,91)(H,76,92)(H,78,93)(H,79,96)(H3,73,74,95)
• InChIKey: UVZOBCSCKWUSGM-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 393.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1463.06
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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 [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 123168129) is [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is CCC(C)(C)OCCC(C)(C)n1cc(C(=O)Nc2ccc3nc(C(=O)N4CC(CCl)c5c4cc(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCCOCCN6C(=O)C=CC6=O)C(C)C)cc4)c4cccc(C)c54)cn3c2)nn1.

What is the InChIKey of [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is UVZOBCSCKWUSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H92ClN15O17/c1-10-71(7,8)103-31-24-70(5,6)87-42-52(80-81-87)63(92)76-49-20-21-56-77-53(41-84(56)40-49)65(94)86-39-47(38-72)60-54(86)37-55(50-14-11-13-45(4)59(50)60)104-69(98)83(28-32-99-34-30-88)27-26-82(9)68(97)102-43-46-16-18-48(19-17-46)75-62(91)51(15-12-25-74-66(73)95)78-64(93)61(44(2)3)79-67(96)101-36-35-100-33-29-85-57(89)22-23-58(85)90/h11,13-14,16-23,37,40-42,44,47,51,61,88H,10,12,15,24-36,38-39,43H2,1-9H3,(H,75,91)(H,76,92)(H,78,93)(H,79,96)(H3,73,74,95).

What are the key properties of [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

[1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 1463.06 g/mol, XLogP of 6.60, 37 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-9-methyl-3-[6-[[1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]triazole-4-carbonyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 123168129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).