tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate

C37H41ClFN9O5 — CID 138732688

About tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate

tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate (PubChem CID 138732688) has the molecular formula C37H41ClFN9O5 and a molecular weight of 746.24 g/mol. Its IUPAC name is tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate
• PubChem CID: 138732688
• Molecular Formula: C37H41ClFN9O5
• Molecular Weight: 746.24 g/mol
• Exact Mass: 745.29
• IUPAC Name: tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2F)N=C(NC(=O)OC(C)(C)C)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
• InChI: InChI=1S/C37H41ClFN9O5/c1-35(2,3)19-37(25-11-7-21(16-27(25)39)28-17-40-13-14-41-28)31(49)48(32(46-37)45-34(51)53-36(4,5)6)29(18-52-33(50)44-23-9-10-23)22-8-12-26(38)24(15-22)30-42-20-43-47-30/h7-8,11-17,20,23,29H,9-10,18-19H2,1-6H3,(H,44,50)(H,42,43,47)(H,45,46,51)/t29-,37-/m1/s1
• InChIKey: SHPZZLNJTHXGMF-DBLACVQGSA-N
• XLogP: 6.71
• TPSA: 176.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.24
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate (CID 138732688) is tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2F)N=C(NC(=O)OC(C)(C)C)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.

What is the InChIKey of tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate?

The InChIKey is SHPZZLNJTHXGMF-DBLACVQGSA-N. The full InChI is InChI=1S/C37H41ClFN9O5/c1-35(2,3)19-37(25-11-7-21(16-27(25)39)28-17-40-13-14-41-28)31(49)48(32(46-37)45-34(51)53-36(4,5)6)29(18-52-33(50)44-23-9-10-23)22-8-12-26(38)24(15-22)30-42-20-43-47-30/h7-8,11-17,20,23,29H,9-10,18-19H2,1-6H3,(H,44,50)(H,42,43,47)(H,45,46,51)/t29-,37-/m1/s1.

What are the key properties of tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate?

tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate has a molecular weight of 746.24 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate is sourced from PubChem (CID 138732688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).