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

C32H33N5O4 — CID 134311811

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

(3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311811) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(2-cyano-3-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-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311811
• Molecular Formula: C32H33N5O4
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.25
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cccc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)c1C#N
• InChI: InChI=1S/C32H33N5O4/c1-21-8-7-13-26(25(21)19-34)35-31(40)27(16-17-33)36-32(41)28-18-23-11-5-6-12-24(23)20-37(28)30(39)15-14-29(38)22-9-3-2-4-10-22/h2-13,27-28H,14-18,20,33H2,1H3,(H,35,40)(H,36,41)/t27-,28-/m0/s1
• InChIKey: IOOKSGPXUQINRL-NSOVKSMOSA-N
• XLogP: 3.26
• TPSA: 145.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(2-cyano-3-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-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311811) is (3S)-N-[(2S)-4-amino-1-(2-cyano-3-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-(2-cyano-3-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-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)c1C#N.

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

The InChIKey is IOOKSGPXUQINRL-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-21-8-7-13-26(25(21)19-34)35-31(40)27(16-17-33)36-32(41)28-18-23-11-5-6-12-24(23)20-37(28)30(39)15-14-29(38)22-9-3-2-4-10-22/h2-13,27-28H,14-18,20,33H2,1H3,(H,35,40)(H,36,41)/t27-,28-/m0/s1.

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

(3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).