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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate

C46H48ClN7O10 — CID 155617100

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-(2,5-dioxopyrrol-1-yl)ethyl]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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 155617100) has the molecular formula C46H48ClN7O10 and a molecular weight of 894.38 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-(2,5-dioxopyrrol-1-yl)ethyl]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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 155617100
• Molecular Formula: C46H48ClN7O10
• Molecular Weight: 894.38 g/mol
• Exact Mass: 893.32
• 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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate
• SMILES: COCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCN(C)C(=O)OC(C)(C)C)CCN4C(=O)C=CC4=O)c4cccc(C)c54)cn3c2)cc1
• InChI: InChI=1S/C46H48ClN7O10/c1-28-8-7-9-33-36(63-45(60)51(20-21-53-38(55)16-17-39(53)56)19-18-50(5)44(59)64-46(2,3)4)22-35-41(40(28)33)30(23-47)24-54(35)43(58)34-26-52-25-31(12-15-37(52)49-34)48-42(57)29-10-13-32(14-11-29)62-27-61-6/h7-17,22,25-26,30H,18-21,23-24,27H2,1-6H3,(H,48,57)/t30-/m1/s1
• InChIKey: CVWNREAEOZOGFS-SSEXGKCCSA-N
• XLogP: 6.61
• TPSA: 181.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.38
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(2,5-dioxopyrrol-1-yl)ethyl]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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate (CID 155617100) 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-(2,5-dioxopyrrol-1-yl)ethyl]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-(2,5-dioxopyrrol-1-yl)ethyl]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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate is COCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCN(C)C(=O)OC(C)(C)C)CCN4C(=O)C=CC4=O)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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is CVWNREAEOZOGFS-SSEXGKCCSA-N. The full InChI is InChI=1S/C46H48ClN7O10/c1-28-8-7-9-33-36(63-45(60)51(20-21-53-38(55)16-17-39(53)56)19-18-50(5)44(59)64-46(2,3)4)22-35-41(40(28)33)30(23-47)24-54(35)43(58)34-26-52-25-31(12-15-37(52)49-34)48-42(57)29-10-13-32(14-11-29)62-27-61-6/h7-17,22,25-26,30H,18-21,23-24,27H2,1-6H3,(H,48,57)/t30-/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-(2,5-dioxopyrrol-1-yl)ethyl]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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 894.38 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 12 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-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155617100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).