(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C28H36F5N3O5S — CID 59756782

About (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 59756782) has the molecular formula C28H36F5N3O5S and a molecular weight of 621.67 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• PubChem CID: 59756782
• Molecular Formula: C28H36F5N3O5S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.23
• IUPAC Name: (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)C(F)(F)F)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C28H36F5N3O5S/c1-3-5-9-42(40,41)17-24(35-27(39)28(31,32)33)26(38)36(15-19-8-6-7-18(4-2)10-19)16-25(37)23(34)13-20-11-21(29)14-22(30)12-20/h6-8,10-12,14,23-25,37H,3-5,9,13,15-17,34H2,1-2H3,(H,35,39)/t23-,24+,25+/m0/s1
• InChIKey: BCONTOBQLHXRKC-ISJGIBHGSA-N
• XLogP: 3.05
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 59756782) is (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CCCCS(=O)(=O)C[C@@H](NC(=O)C(F)(F)F)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The InChIKey is BCONTOBQLHXRKC-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H36F5N3O5S/c1-3-5-9-42(40,41)17-24(35-27(39)28(31,32)33)26(38)36(15-19-8-6-7-18(4-2)10-19)16-25(37)23(34)13-20-11-21(29)14-22(30)12-20/h6-8,10-12,14,23-25,37H,3-5,9,13,15-17,34H2,1-2H3,(H,35,39)/t23-,24+,25+/m0/s1.

What are the key properties of (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 621.67 g/mol, XLogP of 3.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 59756782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).