benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate

C102H120F15N9O15S3 — CID 158861672

About benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate (PubChem CID 158861672) has the molecular formula C102H120F15N9O15S3 and a molecular weight of 2093.30 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate
• PubChem CID: 158861672
• Molecular Formula: C102H120F15N9O15S3
• Molecular Weight: 2093.30 g/mol
• Exact Mass: 2091.78
• IUPAC Name: benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)[C@@H](CS(=O)(=O)CCCC(F)(F)F)NC(=O)OCc2ccccc2)c1.CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)[C@@H](CS(=O)CCCC(F)(F)F)NC(=O)OCc2ccccc2)c1.CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)[C@@H](CSCCCC(F)(F)F)NC(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C34H40F5N3O6S.C34H40F5N3O5S.C34H40F5N3O4S/c1-2-23-10-6-11-25(14-23)19-42(20-31(43)29(40)17-26-15-27(35)18-28(36)16-26)32(44)30(22-49(46,47)13-7-12-34(37,38)39)41-33(45)48-21-24-8-4-3-5-9-24;1-2-23-10-6-11-25(14-23)19-42(20-31(43)29(40)17-26-15-27(35)18-28(36)16-26)32(44)30(22-48(46)13-7-12-34(37,38)39)41-33(45)47-21-24-8-4-3-5-9-24;1-2-23-10-6-11-25(14-23)19-42(20-31(43)29(40)17-26-15-27(35)18-28(36)16-26)32(44)30(22-47-13-7-12-34(37,38)39)41-33(45)46-21-24-8-4-3-5-9-24/h3-6,8-11,14-16,18,29-31,43H,2,7,12-13,17,19-22,40H2,1H3,(H,41,45);3-6,8-11,14-16,18,29-31,43H,2,7,12-13,17,19-22,40H2,1H3,(H,41,45);3-6,8-11,14-16,18,29-31,43H,2,7,12-13,17,19-22,40H2,1H3,(H,41,45)/t29-,30+,31+;29-,30+,31+,48?;29-,30+,31+/m000/s1
• InChIKey: JASUASNIYAWRCV-PTQCZRJDSA-N
• XLogP: 16.17
• TPSA: 365.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 51
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.30
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate (CID 158861672) is benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate.

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

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

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

The InChIKey is JASUASNIYAWRCV-PTQCZRJDSA-N. The full InChI is InChI=1S/C34H40F5N3O6S.C34H40F5N3O5S.C34H40F5N3O4S/c1-2-23-10-6-11-25(14-23)19-42(20-31(43)29(40)17-26-15-27(35)18-28(36)16-26)32(44)30(22-49(46,47)13-7-12-34(37,38)39)41-33(45)48-21-24-8-4-3-5-9-24;1-2-23-10-6-11-25(14-23)19-42(20-31(43)29(40)17-26-15-27(35)18-28(36)16-26)32(44)30(22-48(46)13-7-12-34(37,38)39)41-33(45)47-21-24-8-4-3-5-9-24;1-2-23-10-6-11-25(14-23)19-42(20-31(43)29(40)17-26-15-27(35)18-28(36)16-26)32(44)30(22-47-13-7-12-34(37,38)39)41-33(45)46-21-24-8-4-3-5-9-24/h3-6,8-11,14-16,18,29-31,43H,2,7,12-13,17,19-22,40H2,1H3,(H,41,45);3-6,8-11,14-16,18,29-31,43H,2,7,12-13,17,19-22,40H2,1H3,(H,41,45);3-6,8-11,14-16,18,29-31,43H,2,7,12-13,17,19-22,40H2,1H3,(H,41,45)/t29-,30+,31+;29-,30+,31+,48?;29-,30+,31+/m000/s1.

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

benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate has a molecular weight of 2093.30 g/mol, XLogP of 16.17, 51 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfinyl)propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfonyl)propan-2-yl]carbamate is sourced from PubChem (CID 158861672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).