propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate

C35H43N3O6 — CID 90759835

About propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate

propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate (PubChem CID 90759835) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate
• PubChem CID: 90759835
• Molecular Formula: C35H43N3O6
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.32
• IUPAC Name: propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate
• SMILES: CC(=O)N([C@@H](Cc1ccccc1)C(=O)C(=O)OC(C)C)N1C(=O)C(C(C)C)N(C(=O)C2CCCCC2)C=C1c1ccccc1
• InChI: InChI=1S/C35H43N3O6/c1-23(2)31-34(42)38(30(27-17-11-7-12-18-27)22-36(31)33(41)28-19-13-8-14-20-28)37(25(5)39)29(21-26-15-9-6-10-16-26)32(40)35(43)44-24(3)4/h6-7,9-12,15-18,22-24,28-29,31H,8,13-14,19-21H2,1-5H3/t29-,31?/m0/s1
• InChIKey: GUBGJKIFHJXJKK-QHSFNAQHSA-N
• XLogP: 5.16
• TPSA: 104.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate?

The IUPAC name of propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate (CID 90759835) is propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate.

What is the SMILES notation for propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate?

The canonical SMILES for propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate is CC(=O)N([C@@H](Cc1ccccc1)C(=O)C(=O)OC(C)C)N1C(=O)C(C(C)C)N(C(=O)C2CCCCC2)C=C1c1ccccc1.

What is the InChIKey of propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate?

The InChIKey is GUBGJKIFHJXJKK-QHSFNAQHSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-23(2)31-34(42)38(30(27-17-11-7-12-18-27)22-36(31)33(41)28-19-13-8-14-20-28)37(25(5)39)29(21-26-15-9-6-10-16-26)32(40)35(43)44-24(3)4/h6-7,9-12,15-18,22-24,28-29,31H,8,13-14,19-21H2,1-5H3/t29-,31?/m0/s1.

What are the key properties of propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate?

propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate has a molecular weight of 601.74 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-3-[acetyl-[1-(cyclohexanecarbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 90759835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).