(3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H35ClN4O4 — CID 134311560

About (3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311560) has the molecular formula C32H35ClN4O4 and a molecular weight of 575.11 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-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-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311560
• Molecular Formula: C32H35ClN4O4
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.23
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)c(C)cc1Cl
• InChI: InChI=1S/C32H35ClN4O4/c1-20-17-27(21(2)16-25(20)33)36-31(40)26(14-15-34)35-32(41)28-18-23-10-6-7-11-24(23)19-37(28)30(39)13-12-29(38)22-8-4-3-5-9-22/h3-11,16-17,26,28H,12-15,18-19,34H2,1-2H3,(H,35,41)(H,36,40)/t26-,28-/m0/s1
• InChIKey: ADQHAOGPBGJCGW-XCZPVHLTSA-N
• XLogP: 4.35
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	4.35
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-2,5-dimethylanilino)-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-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311560) is (3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-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-2,5-dimethylanilino)-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-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)c(C)cc1Cl.

What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ADQHAOGPBGJCGW-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H35ClN4O4/c1-20-17-27(21(2)16-25(20)33)36-31(40)26(14-15-34)35-32(41)28-18-23-10-6-7-11-24(23)19-37(28)30(39)13-12-29(38)22-8-4-3-5-9-22/h3-11,16-17,26,28H,12-15,18-19,34H2,1-2H3,(H,35,41)(H,36,40)/t26-,28-/m0/s1.

What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 575.11 g/mol, XLogP of 4.35, 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-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).