(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide

C41H43N3O4 — CID 23350855

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide (PubChem CID 23350855) has the molecular formula C41H43N3O4 and a molecular weight of 641.81 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide
• PubChem CID: 23350855
• Molecular Formula: C41H43N3O4
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.33
• IUPAC Name: (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide
• SMILES: CCCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc2)C[C@H]1C
• InChI: InChI=1S/C41H43N3O4/c1-3-4-5-6-13-26-38(45)42-29(2)27-36(34-24-16-17-25-35(34)42)43(31-20-11-8-12-21-31)41(48)37(28-30-18-9-7-10-19-30)44-39(46)32-22-14-15-23-33(32)40(44)47/h7-12,14-25,29,36-37H,3-6,13,26-28H2,1-2H3/t29-,36-,37+/m1/s1
• InChIKey: GUJRUAKCUFBOEW-ILKOZQMQSA-N
• XLogP: 8.15
• TPSA: 78.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide?

The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide (CID 23350855) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide.

What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide?

The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide is CCCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc2)C[C@H]1C.

What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide?

The InChIKey is GUJRUAKCUFBOEW-ILKOZQMQSA-N. The full InChI is InChI=1S/C41H43N3O4/c1-3-4-5-6-13-26-38(45)42-29(2)27-36(34-24-16-17-25-35(34)42)43(31-20-11-8-12-21-31)41(48)37(28-30-18-9-7-10-19-30)44-39(46)32-22-14-15-23-33(32)40(44)47/h7-12,14-25,29,36-37H,3-6,13,26-28H2,1-2H3/t29-,36-,37+/m1/s1.

What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide?

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide has a molecular weight of 641.81 g/mol, XLogP of 8.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylpropanamide is sourced from PubChem (CID 23350855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).