5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C40H39N3O4 — CID 23644706

About 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 23644706) has the molecular formula C40H39N3O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 23644706
• Molecular Formula: C40H39N3O4
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.29
• IUPAC Name: 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C40H39N3O4/c1-27(30-16-8-4-9-17-30)42-39(46)32-23-31(36-21-13-12-20-35(36)28(2)44)24-33(25-32)40(47)43-37(22-29-14-6-3-7-15-29)38(45)26-41-34-18-10-5-11-19-34/h3-21,23-25,27,37-38,41,45H,22,26H2,1-2H3,(H,42,46)(H,43,47)/t27-,37+,38-/m1/s1
• InChIKey: HIUMDZMSWXEDAV-IBBVPZAZSA-N
• XLogP: 6.86
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 23644706) is 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1.

What is the InChIKey of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is HIUMDZMSWXEDAV-IBBVPZAZSA-N. The full InChI is InChI=1S/C40H39N3O4/c1-27(30-16-8-4-9-17-30)42-39(46)32-23-31(36-21-13-12-20-35(36)28(2)44)24-33(25-32)40(47)43-37(22-29-14-6-3-7-15-29)38(45)26-41-34-18-10-5-11-19-34/h3-21,23-25,27,37-38,41,45H,22,26H2,1-2H3,(H,42,46)(H,43,47)/t27-,37+,38-/m1/s1.

What are the key properties of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 625.77 g/mol, XLogP of 6.86, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23644706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).