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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate

C42H47ClN6O9 — CID 155617098

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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate (PubChem CID 155617098) has the molecular formula C42H47ClN6O9 and a molecular weight of 815.32 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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
• PubChem CID: 155617098
• Molecular Formula: C42H47ClN6O9
• Molecular Weight: 815.32 g/mol
• Exact Mass: 814.31
• 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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
• SMILES: COCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCO)CCN(C)C(=O)OC(C)(C)C)c4cccc(C)c54)cn3c2)cc1
• InChI: InChI=1S/C42H47ClN6O9/c1-26-8-7-9-31-34(57-41(54)47(18-19-50)17-16-46(5)40(53)58-42(2,3)4)20-33-37(36(26)31)28(21-43)22-49(33)39(52)32-24-48-23-29(12-15-35(48)45-32)44-38(51)27-10-13-30(14-11-27)56-25-55-6/h7-15,20,23-24,28,50H,16-19,21-22,25H2,1-6H3,(H,44,51)/t28-/m1/s1
• InChIKey: AGLUQAKCTCXLSE-MUUNZHRXSA-N
• XLogP: 6.67
• TPSA: 164.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.32
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate (CID 155617098) 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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate is COCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCO)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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate?

The InChIKey is AGLUQAKCTCXLSE-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H47ClN6O9/c1-26-8-7-9-31-34(57-41(54)47(18-19-50)17-16-46(5)40(53)58-42(2,3)4)20-33-37(36(26)31)28(21-43)22-49(33)39(52)32-24-48-23-29(12-15-35(48)45-32)44-38(51)27-10-13-30(14-11-27)56-25-55-6/h7-15,20,23-24,28,50H,16-19,21-22,25H2,1-6H3,(H,44,51)/t28-/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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 815.32 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155617098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).