(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C35H33ClN4O4 — CID 134311719

About (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311719) has the molecular formula C35H33ClN4O4 and a molecular weight of 609.13 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311719
• Molecular Formula: C35H33ClN4O4
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.22
• IUPAC Name: (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](Cc2ccccn2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C35H33ClN4O4/c1-23-19-28(14-15-29(23)36)38-34(43)30(21-27-13-7-8-18-37-27)39-35(44)31-20-25-11-5-6-12-26(25)22-40(31)33(42)17-16-32(41)24-9-3-2-4-10-24/h2-15,18-19,30-31H,16-17,20-22H2,1H3,(H,38,43)(H,39,44)/t30-,31-/m0/s1
• InChIKey: SBXKLFSZKNSBMO-CONSDPRKSA-N
• XLogP: 5.33
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311719) is (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](Cc2ccccn2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl.

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

The InChIKey is SBXKLFSZKNSBMO-CONSDPRKSA-N. The full InChI is InChI=1S/C35H33ClN4O4/c1-23-19-28(14-15-29(23)36)38-34(43)30(21-27-13-7-8-18-37-27)39-35(44)31-20-25-11-5-6-12-26(25)22-40(31)33(42)17-16-32(41)24-9-3-2-4-10-24/h2-15,18-19,30-31H,16-17,20-22H2,1H3,(H,38,43)(H,39,44)/t30-,31-/m0/s1.

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

(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 609.13 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-3-pyridin-2-ylpropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).