[(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C79H97ClN18O21 — CID 88899801

About [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 88899801) has the molecular formula C79H97ClN18O21 and a molecular weight of 1670.20 g/mol. Its IUPAC name is [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 88899801
• Molecular Formula: C79H97ClN18O21
• Molecular Weight: 1670.20 g/mol
• Exact Mass: 1668.68
• IUPAC Name: [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: Cc1cccc2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCn5cc(CNC(=O)OCCOCCN6C(=O)C=CC6=O)nn5)C(C)C)cc4)cc3)ccc2n1
• InChI: InChI=1S/C79H97ClN18O21/c1-50(2)69(88-76(108)116-41-39-113-35-31-96-47-57(89-90-96)44-83-75(107)115-40-38-114-36-32-97-65(100)21-22-66(97)101)72(104)87-60(10-7-23-82-74(81)106)71(103)84-55-15-11-52(12-16-55)49-117-77(109)92(5)26-29-94(30-34-112-37-33-99)78(110)118-58-18-13-53(14-19-58)70(102)85-56-17-20-64-86-61(48-95(64)46-56)73(105)98-45-54(43-80)68-62(98)42-63(59-9-6-8-51(3)67(59)68)119-79(111)93-27-24-91(4)25-28-93/h6,8-9,11-22,42,46-48,50,54,60,69,99H,7,10,23-41,43-45,49H2,1-5H3,(H,83,107)(H,84,103)(H,85,102)(H,87,104)(H,88,108)(H3,81,82,106)/t54-,60+,69+/m1/s1
• InChIKey: OMUNAKXUJAGZCQ-MXOCGZDXSA-N
• XLogP: 4.95
• TPSA: 464.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.20
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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 [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 88899801) is [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is Cc1cccc2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCn5cc(CNC(=O)OCCOCCN6C(=O)C=CC6=O)nn5)C(C)C)cc4)cc3)ccc2n1.

What is the InChIKey of [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is OMUNAKXUJAGZCQ-MXOCGZDXSA-N. The full InChI is InChI=1S/C79H97ClN18O21/c1-50(2)69(88-76(108)116-41-39-113-35-31-96-47-57(89-90-96)44-83-75(107)115-40-38-114-36-32-97-65(100)21-22-66(97)101)72(104)87-60(10-7-23-82-74(81)106)71(103)84-55-15-11-52(12-16-55)49-117-77(109)92(5)26-29-94(30-34-112-37-33-99)78(110)118-58-18-13-53(14-19-58)70(102)85-56-17-20-64-86-61(48-95(64)46-56)73(105)98-45-54(43-80)68-62(98)42-63(59-9-6-8-51(3)67(59)68)119-79(111)93-27-24-91(4)25-28-93/h6,8-9,11-22,42,46-48,50,54,60,69,99H,7,10,23-41,43-45,49H2,1-5H3,(H,83,107)(H,84,103)(H,85,102)(H,87,104)(H,88,108)(H3,81,82,106)/t54-,60+,69+/m1/s1.

What are the key properties of [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1670.20 g/mol, XLogP of 4.95, 40 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[6-[[4-[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-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxybenzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-1-(chloromethyl)-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 88899801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).