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

C38H45N5O3 — CID 54573486

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

5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 54573486) has the molecular formula C38H45N5O3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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: 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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: 54573486
• Molecular Formula: C38H45N5O3
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.35
• IUPAC Name: 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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: CN(C(=O)C=CCC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C38H45N5O3/c1-38(2,39)21-10-15-35(44)42(3)34(27-30-16-17-31-13-8-9-14-32(31)25-30)37(46)43(4)33(26-29-11-6-5-7-12-29)36(45)41-24-20-28-18-22-40-23-19-28/h5-19,22-23,25,33-34H,20-21,24,26-27,39H2,1-4H3,(H,41,45)/t33-,34-/m1/s1
• InChIKey: ZYYMUGVLTUMKDP-KKLWWLSJSA-N
• XLogP: 4.72
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	4.72
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 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 54573486) is 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 CN(C(=O)C=CCC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccncc1.

What is the InChIKey of 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 ZYYMUGVLTUMKDP-KKLWWLSJSA-N. The full InChI is InChI=1S/C38H45N5O3/c1-38(2,39)21-10-15-35(44)42(3)34(27-30-16-17-31-13-8-9-14-32(31)25-30)37(46)43(4)33(26-29-11-6-5-7-12-29)36(45)41-24-20-28-18-22-40-23-19-28/h5-19,22-23,25,33-34H,20-21,24,26-27,39H2,1-4H3,(H,41,45)/t33-,34-/m1/s1.

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

5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 619.81 g/mol, XLogP of 4.72, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-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 54573486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).