1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide

C32H39F2N3O4 — CID 68833172

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide (PubChem CID 68833172) has the molecular formula C32H39F2N3O4 and a molecular weight of 567.68 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
• PubChem CID: 68833172
• Molecular Formula: C32H39F2N3O4
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(O)c(C(=O)N(C)CC(C)C)c2)c1
• InChI: InChI=1S/C32H39F2N3O4/c1-5-21-7-6-8-22(11-21)17-35-18-30(39)28(14-23-12-25(33)16-26(34)13-23)36-31(40)24-9-10-29(38)27(15-24)32(41)37(4)19-20(2)3/h6-13,15-16,20,28,30,35,38-39H,5,14,17-19H2,1-4H3,(H,36,40)/t28-,30+/m0/s1
• InChIKey: HAAYKPSIVUFBKR-MFMCTBQISA-N
• XLogP: 4.45
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide (CID 68833172) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(O)c(C(=O)N(C)CC(C)C)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide?

The InChIKey is HAAYKPSIVUFBKR-MFMCTBQISA-N. The full InChI is InChI=1S/C32H39F2N3O4/c1-5-21-7-6-8-22(11-21)17-35-18-30(39)28(14-23-12-25(33)16-26(34)13-23)36-31(40)24-9-10-29(38)27(15-24)32(41)37(4)19-20(2)3/h6-13,15-16,20,28,30,35,38-39H,5,14,17-19H2,1-4H3,(H,36,40)/t28-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 567.68 g/mol, XLogP of 4.45, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 68833172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).