cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate

C34H34ClF5N10O3 — CID 138552205

About cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate

cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate (PubChem CID 138552205) has the molecular formula C34H34ClF5N10O3 and a molecular weight of 761.16 g/mol. Its IUPAC name is cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
• PubChem CID: 138552205
• Molecular Formula: C34H34ClF5N10O3
• Molecular Weight: 761.16 g/mol
• Exact Mass: 760.24
• IUPAC Name: cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
• SMILES: CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)OC2CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C34H34ClF5N10O3/c1-32(2,34(38,39)40)16-33(20-6-3-18(4-7-20)24-14-44-50(47-24)21-8-9-21)29(51)48(30(41)46-33)26(15-42-31(52)53-22-10-11-22)19-5-12-23(35)25(13-19)49-28(27(36)37)43-17-45-49/h3-7,12-14,17,21-22,26-27H,8-11,15-16H2,1-2H3,(H2,41,46)(H,42,52)/t26-,33-/m1/s1
• InChIKey: NYIGQHHAXOELKN-UTONBFNKSA-N
• XLogP: 6.41
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.16
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?

The IUPAC name of cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate (CID 138552205) is cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate.

What is the SMILES notation for cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?

The canonical SMILES for cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate is CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)OC2CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O)C(F)(F)F.

What is the InChIKey of cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?

The InChIKey is NYIGQHHAXOELKN-UTONBFNKSA-N. The full InChI is InChI=1S/C34H34ClF5N10O3/c1-32(2,34(38,39)40)16-33(20-6-3-18(4-7-20)24-14-44-50(47-24)21-8-9-21)29(51)48(30(41)46-33)26(15-42-31(52)53-22-10-11-22)19-5-12-23(35)25(13-19)49-28(27(36)37)43-17-45-49/h3-7,12-14,17,21-22,26-27H,8-11,15-16H2,1-2H3,(H2,41,46)(H,42,52)/t26-,33-/m1/s1.

What are the key properties of cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?

cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate has a molecular weight of 761.16 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 138552205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).