(E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide

C40H52N4O4 — CID 163414914

About (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide

(E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide (PubChem CID 163414914) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide
• PubChem CID: 163414914
• Molecular Formula: C40H52N4O4
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.40
• IUPAC Name: (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide
• SMILES: CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](CCc1ccccc1)C(=O)N1CCCC(O)C1
• InChI: InChI=1S/C40H52N4O4/c1-40(2,41-3)26-12-19-37(46)42(4)36(28-31-20-23-33(24-21-31)32-16-10-7-11-17-32)38(47)43(5)35(25-22-30-14-8-6-9-15-30)39(48)44-27-13-18-34(45)29-44/h6-12,14-17,19-21,23-24,34-36,41,45H,13,18,22,25-29H2,1-5H3/b19-12+/t34?,35-,36-/m1/s1
• InChIKey: ADOFVFCXBBTEPA-SQSCFESJSA-N
• XLogP: 5.11
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide?

The IUPAC name of (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide (CID 163414914) is (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide.

What is the SMILES notation for (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide?

The canonical SMILES for (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide is CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](CCc1ccccc1)C(=O)N1CCCC(O)C1.

What is the InChIKey of (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide?

The InChIKey is ADOFVFCXBBTEPA-SQSCFESJSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-40(2,41-3)26-12-19-37(46)42(4)36(28-31-20-23-33(24-21-31)32-16-10-7-11-17-32)38(47)43(5)35(25-22-30-14-8-6-9-15-30)39(48)44-27-13-18-34(45)29-44/h6-12,14-17,19-21,23-24,34-36,41,45H,13,18,22,25-29H2,1-5H3/b19-12+/t34?,35-,36-/m1/s1.

What are the key properties of (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide?

(E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide has a molecular weight of 652.88 g/mol, XLogP of 5.11, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2R)-1-[[(2R)-1-(3-hydroxypiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide is sourced from PubChem (CID 163414914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).