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

C31H32F2N4O4 — CID 134312051

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

(3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134312051) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-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-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134312051
• Molecular Formula: C31H32F2N4O4
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1c(F)cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)cc1F
• InChI: InChI=1S/C31H32F2N4O4/c1-19-24(32)16-23(17-25(19)33)35-30(40)26(13-14-34)36-31(41)27-15-21-9-5-6-10-22(21)18-37(27)29(39)12-11-28(38)20-7-3-2-4-8-20/h2-10,16-17,26-27H,11-15,18,34H2,1H3,(H,35,40)(H,36,41)/t26-,27-/m0/s1
• InChIKey: UBBWUUMFNZVHQJ-SVBPBHIXSA-N
• XLogP: 3.66
• 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	562.62
LogP ≤ 5	3.66
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-(3,5-difluoro-4-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-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134312051) is (3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-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-(3,5-difluoro-4-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-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1c(F)cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)cc1F.

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

The InChIKey is UBBWUUMFNZVHQJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-19-24(32)16-23(17-25(19)33)35-30(40)26(13-14-34)36-31(41)27-15-21-9-5-6-10-22(21)18-37(27)29(39)12-11-28(38)20-7-3-2-4-8-20/h2-10,16-17,26-27H,11-15,18,34H2,1H3,(H,35,40)(H,36,41)/t26-,27-/m0/s1.

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

(3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 3.66, 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-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134312051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).