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

C37H39N3O4 — CID 23647401

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

5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 23647401) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-enylamino)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-(prop-2-enylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 23647401
• Molecular Formula: C37H39N3O4
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.29
• IUPAC Name: 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: C=CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C(C)=O)c1
• InChI: InChI=1S/C37H39N3O4/c1-4-19-38-24-35(42)34(20-27-13-7-5-8-14-27)40-37(44)31-22-29(33-18-12-11-17-32(33)26(3)41)21-30(23-31)36(43)39-25(2)28-15-9-6-10-16-28/h4-18,21-23,25,34-35,38,42H,1,19-20,24H2,2-3H3,(H,39,43)(H,40,44)/t25-,34+,35-/m1/s1
• InChIKey: GULAPJDRPMVCLU-XOUBVTBXSA-N
• XLogP: 5.52
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-enylamino)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-(prop-2-enylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 23647401) is 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-enylamino)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-(prop-2-enylamino)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-(prop-2-enylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C=CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C(C)=O)c1.

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

The InChIKey is GULAPJDRPMVCLU-XOUBVTBXSA-N. The full InChI is InChI=1S/C37H39N3O4/c1-4-19-38-24-35(42)34(20-27-13-7-5-8-14-27)40-37(44)31-22-29(33-18-12-11-17-32(33)26(3)41)21-30(23-31)36(43)39-25(2)28-15-9-6-10-16-28/h4-18,21-23,25,34-35,38,42H,1,19-20,24H2,2-3H3,(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-(prop-2-enylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 589.74 g/mol, XLogP of 5.52, 14 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-(prop-2-enylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23647401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).