4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide

C34H40N6O3 — CID 69248749

About 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide

4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide (PubChem CID 69248749) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide
• PubChem CID: 69248749
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide
• SMILES: CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCCC(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C34H40N6O3/c1-34(2,3)25-16-18-26(19-17-25)40-27(22-29(39-40)28-10-7-8-20-37-28)9-5-4-6-11-31(41)38-30(33(36)43)21-23-12-14-24(15-13-23)32(35)42/h7-8,10,12-20,22,30H,4-6,9,11,21H2,1-3H3,(H2,35,42)(H2,36,43)(H,38,41)/t30-/m0/s1
• InChIKey: DENGJKOMLWKSAP-PMERELPUSA-N
• XLogP: 4.65
• TPSA: 145.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide?

The IUPAC name of 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide (CID 69248749) is 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide.

What is the SMILES notation for 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide?

The canonical SMILES for 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide is CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCCC(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(N)=O)cc1.

What is the InChIKey of 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide?

The InChIKey is DENGJKOMLWKSAP-PMERELPUSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-34(2,3)25-16-18-26(19-17-25)40-27(22-29(39-40)28-10-7-8-20-37-28)9-5-4-6-11-31(41)38-30(33(36)43)21-23-12-14-24(15-13-23)32(35)42/h7-8,10,12-20,22,30H,4-6,9,11,21H2,1-3H3,(H2,35,42)(H2,36,43)(H,38,41)/t30-/m0/s1.

What are the key properties of 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide?

4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide has a molecular weight of 580.73 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 69248749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).