2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide

C35H35N5O4 — CID 67677544

About 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide

2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 67677544) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide
• PubChem CID: 67677544
• Molecular Formula: C35H35N5O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.27
• IUPAC Name: 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide
• SMILES: CCC(Cc1ccccc1)C(NCc1ccc2ccccc2c1)(C(N)=O)C(O)(NC(=O)c1ccc2ccccc2n1)C(N)=O
• InChI: InChI=1S/C35H35N5O4/c1-2-28(21-23-10-4-3-5-11-23)34(32(36)42,38-22-24-16-17-25-12-6-7-14-27(25)20-24)35(44,33(37)43)40-31(41)30-19-18-26-13-8-9-15-29(26)39-30/h3-20,28,38,44H,2,21-22H2,1H3,(H2,36,42)(H2,37,43)(H,40,41)
• InChIKey: BYTNZJKKFIUFFC-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 160.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide?

The IUPAC name of 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide (CID 67677544) is 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide.

What is the SMILES notation for 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide?

The canonical SMILES for 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide is CCC(Cc1ccccc1)C(NCc1ccc2ccccc2c1)(C(N)=O)C(O)(NC(=O)c1ccc2ccccc2n1)C(N)=O.

What is the InChIKey of 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide?

The InChIKey is BYTNZJKKFIUFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-2-28(21-23-10-4-3-5-11-23)34(32(36)42,38-22-24-16-17-25-12-6-7-14-27(25)20-24)35(44,33(37)43)40-31(41)30-19-18-26-13-8-9-15-29(26)39-30/h3-20,28,38,44H,2,21-22H2,1H3,(H2,36,42)(H2,37,43)(H,40,41).

What are the key properties of 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide?

2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 589.70 g/mol, XLogP of 3.57, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 67677544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).