tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate

C41H53ClN8O4 — CID 135165184

About tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate

tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate (PubChem CID 135165184) has the molecular formula C41H53ClN8O4 and a molecular weight of 757.38 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate
• PubChem CID: 135165184
• Molecular Formula: C41H53ClN8O4
• Molecular Weight: 757.38 g/mol
• Exact Mass: 756.39
• IUPAC Name: tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCC(CCCNC(=O)OC(C)(C)C)CCC3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
• InChI: InChI=1S/C41H53ClN8O4/c1-25-27(28-15-10-18-31(35(28)42)47-39(52)37-45-32-24-48(5)23-21-34(32)50(37)7)14-9-16-29(25)46-38(51)36-44-30-17-8-12-26(19-20-33(30)49(36)6)13-11-22-43-40(53)54-41(2,3)4/h9-10,14-16,18,26H,8,11-13,17,19-24H2,1-7H3,(H,43,53)(H,46,51)(H,47,52)
• InChIKey: CJWMNWRWJDQOJN-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 135.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.38
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate (CID 135165184) is tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate is Cc1c(NC(=O)c2nc3c(n2C)CCC(CCCNC(=O)OC(C)(C)C)CCC3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl.

What is the InChIKey of tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate?

The InChIKey is CJWMNWRWJDQOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53ClN8O4/c1-25-27(28-15-10-18-31(35(28)42)47-39(52)37-45-32-24-48(5)23-21-34(32)50(37)7)14-9-16-29(25)46-38(51)36-44-30-17-8-12-26(19-20-33(30)49(36)6)13-11-22-43-40(53)54-41(2,3)4/h9-10,14-16,18,26H,8,11-13,17,19-24H2,1-7H3,(H,43,53)(H,46,51)(H,47,52).

What are the key properties of tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate?

tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate has a molecular weight of 757.38 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]propyl]carbamate is sourced from PubChem (CID 135165184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).