5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H41N3O4 — CID 23647402

About 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 23647402) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 23647402
• Molecular Formula: C37H41N3O4
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.31
• IUPAC Name: 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-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)CNC(C)C)cc(C(=O)N[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C37H41N3O4/c1-24(2)38-23-35(42)34(19-27-13-7-5-8-14-27)40-37(44)31-21-29(33-18-12-11-17-32(33)26(4)41)20-30(22-31)36(43)39-25(3)28-15-9-6-10-16-28/h5-18,20-22,24-25,34-35,38,42H,19,23H2,1-4H3,(H,39,43)(H,40,44)/t25-,34+,35-/m1/s1
• InChIKey: SROVMDPTGATTQB-XOUBVTBXSA-N
• XLogP: 5.75
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	5.75
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)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 23647402) is 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-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)CNC(C)C)cc(C(=O)N[C@H](C)c2ccccc2)c1.

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

The InChIKey is SROVMDPTGATTQB-XOUBVTBXSA-N. The full InChI is InChI=1S/C37H41N3O4/c1-24(2)38-23-35(42)34(19-27-13-7-5-8-14-27)40-37(44)31-21-29(33-18-12-11-17-32(33)26(4)41)20-30(22-31)36(43)39-25(3)28-15-9-6-10-16-28/h5-18,20-22,24-25,34-35,38,42H,19,23H2,1-4H3,(H,39,43)(H,40,44)/t25-,34+,35-/m1/s1.

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

5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 591.75 g/mol, XLogP of 5.75, 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)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23647402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).