[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate

C27H31BrClN5O4 — CID 138733031

About [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate

[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate (PubChem CID 138733031) has the molecular formula C27H31BrClN5O4 and a molecular weight of 604.93 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate
• PubChem CID: 138733031
• Molecular Formula: C27H31BrClN5O4
• Molecular Weight: 604.93 g/mol
• Exact Mass: 603.12
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(C(N)=O)c2)C1=O
• InChI: InChI=1S/C27H31BrClN5O4/c1-26(2,3)14-27(16-5-7-17(28)8-6-16)23(36)34(24(31)33-27)21(13-38-25(37)32-18-9-10-18)15-4-11-20(29)19(12-15)22(30)35/h4-8,11-12,18,21H,9-10,13-14H2,1-3H3,(H2,30,35)(H2,31,33)(H,32,37)/t21-,27-/m1/s1
• InChIKey: RKDATZCVTRPIAB-JIPXPUAJSA-N
• XLogP: 4.62
• TPSA: 140.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.93
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate (CID 138733031) is [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate is CC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(C(N)=O)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate?

The InChIKey is RKDATZCVTRPIAB-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H31BrClN5O4/c1-26(2,3)14-27(16-5-7-17(28)8-6-16)23(36)34(24(31)33-27)21(13-38-25(37)32-18-9-10-18)15-4-11-20(29)19(12-15)22(30)35/h4-8,11-12,18,21H,9-10,13-14H2,1-3H3,(H2,30,35)(H2,31,33)(H,32,37)/t21-,27-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate?

[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate has a molecular weight of 604.93 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 138733031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).