(2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide

C37H44N4O4 — CID 163592726

About (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide

(2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide (PubChem CID 163592726) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide
• PubChem CID: 163592726
• Molecular Formula: C37H44N4O4
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.34
• IUPAC Name: (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide
• SMILES: CN(C(=O)/C=C/C=C/N)C(CCc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC(O)CC1
• InChI: InChI=1S/C37H44N4O4/c1-39(35(43)15-9-10-24-38)33(21-18-28-16-19-31(20-17-28)30-13-7-4-8-14-30)36(44)40(2)34(27-29-11-5-3-6-12-29)37(45)41-25-22-32(42)23-26-41/h3-17,19-20,24,32-34,42H,18,21-23,25-27,38H2,1-2H3/b15-9+,24-10+/t33?,34-/m1/s1
• InChIKey: GQVNIDLFYANHPH-ZTFFXLHJSA-N
• XLogP: 4.19
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide?

The IUPAC name of (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide (CID 163592726) is (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide?

The canonical SMILES for (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide is CN(C(=O)/C=C/C=C/N)C(CCc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC(O)CC1.

What is the InChIKey of (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide?

The InChIKey is GQVNIDLFYANHPH-ZTFFXLHJSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-39(35(43)15-9-10-24-38)33(21-18-28-16-19-31(20-17-28)30-13-7-4-8-14-30)36(44)40(2)34(27-29-11-5-3-6-12-29)37(45)41-25-22-32(42)23-26-41/h3-17,19-20,24,32-34,42H,18,21-23,25-27,38H2,1-2H3/b15-9+,24-10+/t33?,34-/m1/s1.

What are the key properties of (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide?

(2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide has a molecular weight of 608.78 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-amino-N-[1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-4-(4-phenylphenyl)butan-2-yl]-N-methylpenta-2,4-dienamide is sourced from PubChem (CID 163592726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).