N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide

C30H33F2N5O4S — CID 58998849

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide (PubChem CID 58998849) has the molecular formula C30H33F2N5O4S and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide
• PubChem CID: 58998849
• Molecular Formula: C30H33F2N5O4S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.22
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c1
• InChI: InChI=1S/C30H33F2N5O4S/c1-3-20-6-4-7-21(10-20)16-37(17-28(38)27(33)13-22-11-24(31)15-25(32)12-22)30(39)23-8-5-9-26(14-23)35-42(40,41)29-18-36(2)19-34-29/h4-12,14-15,18-19,27-28,35,38H,3,13,16-17,33H2,1-2H3/t27-,28+/m0/s1
• InChIKey: VHTAYSORMBEXMV-WUFINQPMSA-N
• XLogP: 3.63
• TPSA: 130.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide?

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide (CID 58998849) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide?

The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide?

The InChIKey is VHTAYSORMBEXMV-WUFINQPMSA-N. The full InChI is InChI=1S/C30H33F2N5O4S/c1-3-20-6-4-7-21(10-20)16-37(17-28(38)27(33)13-22-11-24(31)15-25(32)12-22)30(39)23-8-5-9-26(14-23)35-42(40,41)29-18-36(2)19-34-29/h4-12,14-15,18-19,27-28,35,38H,3,13,16-17,33H2,1-2H3/t27-,28+/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide?

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide has a molecular weight of 597.69 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide is sourced from PubChem (CID 58998849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).