(E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

C39H47N5O3 — CID 20827559

About (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

(E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (PubChem CID 20827559) has the molecular formula C39H47N5O3 and a molecular weight of 633.84 g/mol. Its IUPAC name is (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

Molecular Properties

• Compound Name: (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
• PubChem CID: 20827559
• Molecular Formula: C39H47N5O3
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.37
• IUPAC Name: (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
• SMILES: CNC(C)(C)C/C=C/C(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C39H47N5O3/c1-39(2,40-3)22-11-16-36(45)43(4)35(28-31-17-18-32-14-9-10-15-33(32)26-31)38(47)44(5)34(27-30-12-7-6-8-13-30)37(46)42-25-21-29-19-23-41-24-20-29/h6-20,23-24,26,34-35,40H,21-22,25,27-28H2,1-5H3,(H,42,46)/b16-11+
• InChIKey: VYBCCXRTMDRTTJ-LFIBNONCSA-N
• XLogP: 4.98
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	4.98
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,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The IUPAC name of (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (CID 20827559) is (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

What is the SMILES notation for (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The canonical SMILES for (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is CNC(C)(C)C/C=C/C(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCc1ccncc1.

What is the InChIKey of (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

The InChIKey is VYBCCXRTMDRTTJ-LFIBNONCSA-N. The full InChI is InChI=1S/C39H47N5O3/c1-39(2,40-3)22-11-16-36(45)43(4)35(28-31-17-18-32-14-9-10-15-33(32)26-31)38(47)44(5)34(27-30-12-7-6-8-13-30)37(46)42-25-21-29-19-23-41-24-20-29/h6-20,23-24,26,34-35,40H,21-22,25,27-28H2,1-5H3,(H,42,46)/b16-11+.

What are the key properties of (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?

(E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide has a molecular weight of 633.84 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,5-dimethyl-5-(methylamino)-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is sourced from PubChem (CID 20827559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).