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

C30H35N3O6 — CID 91457657

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

propan-2-yl (3S)-3-[acetyl-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)amino]-2-oxo-4-phenylbutanoate (PubChem CID 91457657) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[acetyl-(1-acetyl-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-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)amino]-2-oxo-4-phenylbutanoate
• PubChem CID: 91457657
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: propan-2-yl (3S)-3-[acetyl-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)amino]-2-oxo-4-phenylbutanoate
• SMILES: CC(=O)N1C=C(c2ccccc2)N(N(C(C)=O)[C@@H](Cc2ccccc2)C(=O)C(=O)OC(C)C)C(=O)C1C(C)C
• InChI: InChI=1S/C30H35N3O6/c1-19(2)27-29(37)33(26(18-31(27)21(5)34)24-15-11-8-12-16-24)32(22(6)35)25(17-23-13-9-7-10-14-23)28(36)30(38)39-20(3)4/h7-16,18-20,25,27H,17H2,1-6H3/t25-,27?/m0/s1
• InChIKey: RTGXFFPRVINCDU-PVCWFJFTSA-N
• XLogP: 3.60
• TPSA: 104.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	3.60
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-acetyl-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-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)amino]-2-oxo-4-phenylbutanoate (CID 91457657) is propan-2-yl (3S)-3-[acetyl-(1-acetyl-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-acetyl-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-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)amino]-2-oxo-4-phenylbutanoate is CC(=O)N1C=C(c2ccccc2)N(N(C(C)=O)[C@@H](Cc2ccccc2)C(=O)C(=O)OC(C)C)C(=O)C1C(C)C.

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

The InChIKey is RTGXFFPRVINCDU-PVCWFJFTSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-19(2)27-29(37)33(26(18-31(27)21(5)34)24-15-11-8-12-16-24)32(22(6)35)25(17-23-13-9-7-10-14-23)28(36)30(38)39-20(3)4/h7-16,18-20,25,27H,17H2,1-6H3/t25-,27?/m0/s1.

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

propan-2-yl (3S)-3-[acetyl-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)amino]-2-oxo-4-phenylbutanoate has a molecular weight of 533.63 g/mol, XLogP of 3.60, 9 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-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)amino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 91457657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).