benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate

C34H40F5N3O5S — CID 10122806

About benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate (PubChem CID 10122806) has the molecular formula C34H40F5N3O5S and a molecular weight of 697.77 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate
• PubChem CID: 10122806
• Molecular Formula: C34H40F5N3O5S
• Molecular Weight: 697.77 g/mol
• Exact Mass: 697.26
• IUPAC Name: benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](CS(=O)CCCC(F)(F)F)NC(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C34H40F5N3O5S/c1-2-23-10-6-11-25(14-23)19-40-20-31(43)29(17-26-15-27(35)18-28(36)16-26)41-32(44)30(22-48(46)13-7-12-34(37,38)39)42-33(45)47-21-24-8-4-3-5-9-24/h3-6,8-11,14-16,18,29-31,40,43H,2,7,12-13,17,19-22H2,1H3,(H,41,44)(H,42,45)/t29-,30+,31+,48?/m0/s1
• InChIKey: XQZLWNVTNVALRL-KTDYSVQPSA-N
• XLogP: 5.09
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate (CID 10122806) is benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](CS(=O)CCCC(F)(F)F)NC(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate?

The InChIKey is XQZLWNVTNVALRL-KTDYSVQPSA-N. The full InChI is InChI=1S/C34H40F5N3O5S/c1-2-23-10-6-11-25(14-23)19-40-20-31(43)29(17-26-15-27(35)18-28(36)16-26)41-32(44)30(22-48(46)13-7-12-34(37,38)39)42-33(45)47-21-24-8-4-3-5-9-24/h3-6,8-11,14-16,18,29-31,40,43H,2,7,12-13,17,19-22H2,1H3,(H,41,44)(H,42,45)/t29-,30+,31+,48?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate has a molecular weight of 697.77 g/mol, XLogP of 5.09, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate is sourced from PubChem (CID 10122806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).