(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid

C27H31Cl2N3O4 — CID 87462361

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid (PubChem CID 87462361) has the molecular formula C27H31Cl2N3O4 and a molecular weight of 532.47 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid
• PubChem CID: 87462361
• Molecular Formula: C27H31Cl2N3O4
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.17
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid
• SMILES: CCCCCCC1=C(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)C(C)(C)C1=O
• InChI: InChI=1S/C27H31Cl2N3O4/c1-4-5-6-7-8-18-23(27(2,3)24(18)33)32-21(26(35)36)13-16-9-11-17(12-10-16)31-25(34)22-19(28)14-30-15-20(22)29/h9-12,14-15,21,32H,4-8,13H2,1-3H3,(H,31,34)(H,35,36)/t21-/m0/s1
• InChIKey: VAPJKHNQVUQPKB-NRFANRHFSA-N
• XLogP: 6.06
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid (CID 87462361) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid is CCCCCCC1=C(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)C(C)(C)C1=O.

What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid?

The InChIKey is VAPJKHNQVUQPKB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4/c1-4-5-6-7-8-18-23(27(2,3)24(18)33)32-21(26(35)36)13-16-9-11-17(12-10-16)31-25(34)22-19(28)14-30-15-20(22)29/h9-12,14-15,21,32H,4-8,13H2,1-3H3,(H,31,34)(H,35,36)/t21-/m0/s1.

What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid?

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid has a molecular weight of 532.47 g/mol, XLogP of 6.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid is sourced from PubChem (CID 87462361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).