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

C31H31Cl2N3O4 — CID 153278401

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

(3S)-N-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 153278401) has the molecular formula C31H31Cl2N3O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is (3S)-N-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 153278401
• Molecular Formula: C31H31Cl2N3O4
• Molecular Weight: 580.51 g/mol
• Exact Mass: 579.17
• IUPAC Name: (3S)-N-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C)c1Cl
• InChI: InChI=1S/C31H31Cl2N3O4/c1-3-24(30(39)35-25-14-13-23(32)19(2)29(25)33)34-31(40)26-17-21-11-7-8-12-22(21)18-36(26)28(38)16-15-27(37)20-9-5-4-6-10-20/h4-14,24,26H,3,15-18H2,1-2H3,(H,34,40)(H,35,39)/t24?,26-/m0/s1
• InChIKey: GHOQJLRBXUBRDG-JKGBFCRXSA-N
• XLogP: 5.75
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 153278401) is (3S)-N-[1-(2,4-dichloro-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-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C)c1Cl.

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

The InChIKey is GHOQJLRBXUBRDG-JKGBFCRXSA-N. The full InChI is InChI=1S/C31H31Cl2N3O4/c1-3-24(30(39)35-25-14-13-23(32)19(2)29(25)33)34-31(40)26-17-21-11-7-8-12-22(21)18-36(26)28(38)16-15-27(37)20-9-5-4-6-10-20/h4-14,24,26H,3,15-18H2,1-2H3,(H,34,40)(H,35,39)/t24?,26-/m0/s1.

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

(3S)-N-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 580.51 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-(2,4-dichloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 153278401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).