5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid

C30H38N2O4 — CID 58732788

About 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid

5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 58732788) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 58732788
• Molecular Formula: C30H38N2O4
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid
• SMILES: CCN(C(=O)[C@@H]1C[C@H](C)N(C(=O)c2ccc(CCCC(C)(C)C(=O)O)cc2)c2ccccc21)C1CC1
• InChI: InChI=1S/C30H38N2O4/c1-5-31(23-16-17-23)28(34)25-19-20(2)32(26-11-7-6-10-24(25)26)27(33)22-14-12-21(13-15-22)9-8-18-30(3,4)29(35)36/h6-7,10-15,20,23,25H,5,8-9,16-19H2,1-4H3,(H,35,36)/t20-,25+/m0/s1
• InChIKey: IUSZTRBPXFLKMA-NBGIEHNGSA-N
• XLogP: 5.65
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid (CID 58732788) is 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid is CCN(C(=O)[C@@H]1C[C@H](C)N(C(=O)c2ccc(CCCC(C)(C)C(=O)O)cc2)c2ccccc21)C1CC1.

What is the InChIKey of 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is IUSZTRBPXFLKMA-NBGIEHNGSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-5-31(23-16-17-23)28(34)25-19-20(2)32(26-11-7-6-10-24(25)26)27(33)22-14-12-21(13-15-22)9-8-18-30(3,4)29(35)36/h6-7,10-15,20,23,25H,5,8-9,16-19H2,1-4H3,(H,35,36)/t20-,25+/m0/s1.

What are the key properties of 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid?

5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 490.64 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 58732788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).