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

C31H32ClFN4O4 — CID 134311567

About (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoro-5-methylanilino)-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-fluoro-5-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311567) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoro-5-methylanilino)-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-fluoro-5-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311567
• Molecular Formula: C31H32ClFN4O4
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoro-5-methylanilino)-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(F)cc1Cl
• InChI: InChI=1S/C31H32ClFN4O4/c1-19-15-26(24(33)17-23(19)32)36-30(40)25(13-14-34)35-31(41)27-16-21-9-5-6-10-22(21)18-37(27)29(39)12-11-28(38)20-7-3-2-4-8-20/h2-10,15,17,25,27H,11-14,16,18,34H2,1H3,(H,35,41)(H,36,40)/t25-,27-/m0/s1
• InChIKey: JMMFILQWRXSAFZ-BDYUSTAISA-N
• XLogP: 4.18
• 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	579.07
LogP ≤ 5	4.18
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-fluoro-5-methylanilino)-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-fluoro-5-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311567) is (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoro-5-methylanilino)-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-fluoro-5-methylanilino)-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-fluoro-5-methylanilino)-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(F)cc1Cl.

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

The InChIKey is JMMFILQWRXSAFZ-BDYUSTAISA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-19-15-26(24(33)17-23(19)32)36-30(40)25(13-14-34)35-31(41)27-16-21-9-5-6-10-22(21)18-37(27)29(39)12-11-28(38)20-7-3-2-4-8-20/h2-10,15,17,25,27H,11-14,16,18,34H2,1H3,(H,35,41)(H,36,40)/t25-,27-/m0/s1.

What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoro-5-methylanilino)-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-fluoro-5-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 579.07 g/mol, XLogP of 4.18, 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-fluoro-5-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).