N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide

C32H40F2N4O6S — CID 45271474

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide (PubChem CID 45271474) has the molecular formula C32H40F2N4O6S and a molecular weight of 646.76 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide
• PubChem CID: 45271474
• Molecular Formula: C32H40F2N4O6S
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.26
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide
• SMILES: CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C32H40F2N4O6S/c1-6-10-44-37-21(2)24-15-25(17-28(16-24)38(3)45(5,41)42)32(40)36-30(14-23-11-26(33)18-27(34)12-23)31(39)20-35-19-22-8-7-9-29(13-22)43-4/h7-9,11-13,15-18,30-31,35,39H,6,10,14,19-20H2,1-5H3,(H,36,40)/b37-21-/t30-,31+/m0/s1
• InChIKey: QXRYHWGTPQGAKD-TZUQGGKVSA-N
• XLogP: 4.01
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide (CID 45271474) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide is CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide?

The InChIKey is QXRYHWGTPQGAKD-TZUQGGKVSA-N. The full InChI is InChI=1S/C32H40F2N4O6S/c1-6-10-44-37-21(2)24-15-25(17-28(16-24)38(3)45(5,41)42)32(40)36-30(14-23-11-26(33)18-27(34)12-23)31(39)20-35-19-22-8-7-9-29(13-22)43-4/h7-9,11-13,15-18,30-31,35,39H,6,10,14,19-20H2,1-5H3,(H,36,40)/b37-21-/t30-,31+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide has a molecular weight of 646.76 g/mol, XLogP of 4.01, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide is sourced from PubChem (CID 45271474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).