[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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C70H81ClN16O18 — CID 130458442

About [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 130458442) has the molecular formula C70H81ClN16O18 and a molecular weight of 1469.96 g/mol. Its IUPAC name is [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 130458442
• Molecular Formula: C70H81ClN16O18
• Molecular Weight: 1469.96 g/mol
• Exact Mass: 1468.56
• IUPAC Name: [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: Cc1cccc2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCn4cc(CNC(=O)OCCOCCN5C(=O)C=CC5=O)nn4)C(C)C)cc3)cc3c(c12)C(CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1
• InChI: InChI=1S/C70H81ClN16O18/c1-42(2)61(79-68(97)103-33-31-100-28-26-85-39-49(80-81-85)36-74-67(96)102-32-30-101-29-27-86-57(89)21-22-58(86)90)64(93)78-52(10-7-23-73-66(72)95)63(92)75-47-15-11-44(12-16-47)41-104-69(98)82(4)24-25-83(5)70(99)105-55-34-54-60(59-43(3)8-6-9-51(55)59)46(35-71)37-87(54)65(94)53-40-84-38-48(17-20-56(84)77-53)76-62(91)45-13-18-50(88)19-14-45/h6,8-9,11-22,34,38-40,42,46,52,61,88H,7,10,23-33,35-37,41H2,1-5H3,(H,74,96)(H,75,92)(H,76,91)(H,78,93)(H,79,97)(H3,72,73,95)/t46?,52-,61-/m0/s1
• InChIKey: UZCHDVDWKOJDIY-GVXCGHJDSA-N
• XLogP: 5.53
• TPSA: 422.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.96
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 130458442) is [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is Cc1cccc2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCn4cc(CNC(=O)OCCOCCN5C(=O)C=CC5=O)nn4)C(C)C)cc3)cc3c(c12)C(CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1.

What is the InChIKey of [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is UZCHDVDWKOJDIY-GVXCGHJDSA-N. The full InChI is InChI=1S/C70H81ClN16O18/c1-42(2)61(79-68(97)103-33-31-100-28-26-85-39-49(80-81-85)36-74-67(96)102-32-30-101-29-27-86-57(89)21-22-58(86)90)64(93)78-52(10-7-23-73-66(72)95)63(92)75-47-15-11-44(12-16-47)41-104-69(98)82(4)24-25-83(5)70(99)105-55-34-54-60(59-43(3)8-6-9-51(55)59)46(35-71)37-87(54)65(94)53-40-84-38-48(17-20-56(84)77-53)76-62(91)45-13-18-50(88)19-14-45/h6,8-9,11-22,34,38-40,42,46,52,61,88H,7,10,23-33,35-37,41H2,1-5H3,(H,74,96)(H,75,92)(H,76,91)(H,78,93)(H,79,97)(H3,72,73,95)/t46?,52-,61-/m0/s1.

What are the key properties of [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1469.96 g/mol, XLogP of 5.53, 34 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 130458442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).