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

C30H30ClFN4O4 — CID 134311569

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

(3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311569) has the molecular formula C30H30ClFN4O4 and a molecular weight of 565.05 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311569
• Molecular Formula: C30H30ClFN4O4
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.19
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1F
• InChI: InChI=1S/C30H30ClFN4O4/c31-22-10-11-24(23(32)17-22)34-29(39)25(14-15-33)35-30(40)26-16-20-8-4-5-9-21(20)18-36(26)28(38)13-12-27(37)19-6-2-1-3-7-19/h1-11,17,25-26H,12-16,18,33H2,(H,34,39)(H,35,40)/t25-,26-/m0/s1
• InChIKey: DEQXQAMKEFOSPA-UIOOFZCWSA-N
• XLogP: 3.87
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311569) is (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1F.

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

The InChIKey is DEQXQAMKEFOSPA-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H30ClFN4O4/c31-22-10-11-24(23(32)17-22)34-29(39)25(14-15-33)35-30(40)26-16-20-8-4-5-9-21(20)18-36(26)28(38)13-12-27(37)19-6-2-1-3-7-19/h1-11,17,25-26H,12-16,18,33H2,(H,34,39)(H,35,40)/t25-,26-/m0/s1.

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

(3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 565.05 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).