tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C41H45ClN6O8 — CID 130458439

About tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 130458439) has the molecular formula C41H45ClN6O8 and a molecular weight of 785.30 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 130458439
• Molecular Formula: C41H45ClN6O8
• Molecular Weight: 785.30 g/mol
• Exact Mass: 784.30
• IUPAC Name: tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: COCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)c4cccc(C)c54)cn3c2)cc1
• InChI: InChI=1S/C41H45ClN6O8/c1-25-9-8-10-30-33(55-39(51)45(5)17-18-46(6)40(52)56-41(2,3)4)19-32-36(35(25)30)27(20-42)21-48(32)38(50)31-23-47-22-28(13-16-34(47)44-31)43-37(49)26-11-14-29(15-12-26)54-24-53-7/h8-16,19,22-23,27H,17-18,20-21,24H2,1-7H3,(H,43,49)/t27-/m1/s1
• InChIKey: VGZRNJDMCXFUDC-HHHXNRCGSA-N
• XLogP: 7.31
• TPSA: 144.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.30
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 130458439) is tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is COCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)c4cccc(C)c54)cn3c2)cc1.

What is the InChIKey of tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is VGZRNJDMCXFUDC-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H45ClN6O8/c1-25-9-8-10-30-33(55-39(51)45(5)17-18-46(6)40(52)56-41(2,3)4)19-32-36(35(25)30)27(20-42)21-48(32)38(50)31-23-47-22-28(13-16-34(47)44-31)43-37(49)26-11-14-29(15-12-26)54-24-53-7/h8-16,19,22-23,27H,17-18,20-21,24H2,1-7H3,(H,43,49)/t27-/m1/s1.

What are the key properties of tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 785.30 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 130458439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).