[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate

C30H36ClFN6O4 — CID 138552449

About [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate

[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate (PubChem CID 138552449) has the molecular formula C30H36ClFN6O4 and a molecular weight of 599.11 g/mol. Its IUPAC name is [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate
• PubChem CID: 138552449
• Molecular Formula: C30H36ClFN6O4
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.25
• IUPAC Name: [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate
• SMILES: COc1ccc([C@@]2(CC(C)(C)C)N=C(N)N(C(COC(=O)N(C)C)c3ccc(Cl)c(-c4nccn4C)c3)C2=O)c(F)c1
• InChI: InChI=1S/C30H36ClFN6O4/c1-29(2,3)17-30(21-10-9-19(41-7)15-23(21)32)26(39)38(27(33)35-30)24(16-42-28(40)36(4)5)18-8-11-22(31)20(14-18)25-34-12-13-37(25)6/h8-15,24H,16-17H2,1-7H3,(H2,33,35)/t24?,30-/m1/s1
• InChIKey: YVSYYWQMGXODIQ-BXFARTRRSA-N
• XLogP: 5.12
• TPSA: 115.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate?

The IUPAC name of [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate (CID 138552449) is [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate.

What is the SMILES notation for [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate?

The canonical SMILES for [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate is COc1ccc([C@@]2(CC(C)(C)C)N=C(N)N(C(COC(=O)N(C)C)c3ccc(Cl)c(-c4nccn4C)c3)C2=O)c(F)c1.

What is the InChIKey of [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate?

The InChIKey is YVSYYWQMGXODIQ-BXFARTRRSA-N. The full InChI is InChI=1S/C30H36ClFN6O4/c1-29(2,3)17-30(21-10-9-19(41-7)15-23(21)32)26(39)38(27(33)35-30)24(16-42-28(40)36(4)5)18-8-11-22(31)20(14-18)25-34-12-13-37(25)6/h8-15,24H,16-17H2,1-7H3,(H2,33,35)/t24?,30-/m1/s1.

What are the key properties of [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate?

[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate has a molecular weight of 599.11 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 138552449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).