[(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid

C35H34F2N4O7 — CID 173114987

About [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid

[(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid (PubChem CID 173114987) has the molecular formula C35H34F2N4O7 and a molecular weight of 660.67 g/mol. Its IUPAC name is [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid
• PubChem CID: 173114987
• Molecular Formula: C35H34F2N4O7
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.24
• IUPAC Name: [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid
• SMILES: COc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(=O)c3ccccc3)cc(C(C)=NO)c2)C(=O)O)c1
• InChI: InChI=1S/C35H34F2N4O7/c1-21(40-47)25-15-26(17-29(16-25)38-33(43)24-8-4-3-5-9-24)34(44)39-31(14-23-11-27(36)18-28(37)12-23)32(42)20-41(35(45)46)19-22-7-6-10-30(13-22)48-2/h3-13,15-18,31-32,42,47H,14,19-20H2,1-2H3,(H,38,43)(H,39,44)(H,45,46)/t31-,32+/m0/s1
• InChIKey: XPVQNZYLYAGKHH-AJQTZOPKSA-N
• XLogP: 5.31
• TPSA: 160.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid?

The IUPAC name of [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid (CID 173114987) is [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid.

What is the SMILES notation for [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid?

The canonical SMILES for [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid is COc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(=O)c3ccccc3)cc(C(C)=NO)c2)C(=O)O)c1.

What is the InChIKey of [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid?

The InChIKey is XPVQNZYLYAGKHH-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H34F2N4O7/c1-21(40-47)25-15-26(17-29(16-25)38-33(43)24-8-4-3-5-9-24)34(44)39-31(14-23-11-27(36)18-28(37)12-23)32(42)20-41(35(45)46)19-22-7-6-10-30(13-22)48-2/h3-13,15-18,31-32,42,47H,14,19-20H2,1-2H3,(H,38,43)(H,39,44)(H,45,46)/t31-,32+/m0/s1.

What are the key properties of [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid?

[(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid has a molecular weight of 660.67 g/mol, XLogP of 5.31, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 173114987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).