(3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H35FN4O4 — CID 134311554

About (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311554) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311554
• Molecular Formula: C32H35FN4O4
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.26
• IUPAC Name: (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C32H35FN4O4/c33-25-13-8-14-26(20-25)35-31(40)27(15-6-7-18-34)36-32(41)28-19-23-11-4-5-12-24(23)21-37(28)30(39)17-16-29(38)22-9-2-1-3-10-22/h1-5,8-14,20,27-28H,6-7,15-19,21,34H2,(H,35,40)(H,36,41)/t27-,28-/m0/s1
• InChIKey: GXSRENOMLXKBBT-NSOVKSMOSA-N
• XLogP: 3.99
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311554) is (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1cccc(F)c1.

What is the InChIKey of (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is GXSRENOMLXKBBT-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H35FN4O4/c33-25-13-8-14-26(20-25)35-31(40)27(15-6-7-18-34)36-32(41)28-19-23-11-4-5-12-24(23)21-37(28)30(39)17-16-29(38)22-9-2-1-3-10-22/h1-5,8-14,20,27-28H,6-7,15-19,21,34H2,(H,35,40)(H,36,41)/t27-,28-/m0/s1.

What are the key properties of (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).