benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate

C32H34F2N4O6S — CID 166644355

About benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate

benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate (PubChem CID 166644355) has the molecular formula C32H34F2N4O6S and a molecular weight of 640.71 g/mol. Its IUPAC name is benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 166644355
• Molecular Formula: C32H34F2N4O6S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.22
• IUPAC Name: benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate
• SMILES: CCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc(N3C[C@@H](NC(=O)OCc4ccccc4)C[C@H]3COC(F)F)cc2)cc1
• InChI: InChI=1S/C32H34F2N4O6S/c1-2-45(41,42)28-14-10-23(11-15-28)29(16-17-35)37-30(39)24-8-12-26(13-9-24)38-19-25(18-27(38)21-43-31(33)34)36-32(40)44-20-22-6-4-3-5-7-22/h3-15,25,27,29,31H,2,16,18-21H2,1H3,(H,36,40)(H,37,39)/t25-,27-,29?/m0/s1
• InChIKey: ANKPOLAZEXZSOG-QJHPZVHSSA-N
• XLogP: 4.98
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate (CID 166644355) is benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate is CCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc(N3C[C@@H](NC(=O)OCc4ccccc4)C[C@H]3COC(F)F)cc2)cc1.

What is the InChIKey of benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate?

The InChIKey is ANKPOLAZEXZSOG-QJHPZVHSSA-N. The full InChI is InChI=1S/C32H34F2N4O6S/c1-2-45(41,42)28-14-10-23(11-15-28)29(16-17-35)37-30(39)24-8-12-26(13-9-24)38-19-25(18-27(38)21-43-31(33)34)36-32(40)44-20-22-6-4-3-5-7-22/h3-15,25,27,29,31H,2,16,18-21H2,1H3,(H,36,40)(H,37,39)/t25-,27-,29?/m0/s1.

What are the key properties of benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate?

benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 640.71 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 166644355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).