ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate

C26H29Cl2N3O4 — CID 91192410

About ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate

ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate (PubChem CID 91192410) has the molecular formula C26H29Cl2N3O4 and a molecular weight of 518.44 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate
• PubChem CID: 91192410
• Molecular Formula: C26H29Cl2N3O4
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.15
• IUPAC Name: ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate
• SMILES: CCCC1C(=O)C(C)(C)/C1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)OCC
• InChI: InChI=1S/C26H29Cl2N3O4/c1-5-7-17-22(26(3,4)23(17)32)31-20(25(34)35-6-2)12-15-8-10-16(11-9-15)30-24(33)21-18(27)13-29-14-19(21)28/h8-11,13-14,17,20H,5-7,12H2,1-4H3,(H,30,33)/b31-22+/t17?,20-/m0/s1
• InChIKey: PVSFZLIVOGFOMI-RQTSCNBASA-N
• XLogP: 5.58
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate?

The IUPAC name of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate (CID 91192410) is ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate.

What is the SMILES notation for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate?

The canonical SMILES for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate is CCCC1C(=O)C(C)(C)/C1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)OCC.

What is the InChIKey of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate?

The InChIKey is PVSFZLIVOGFOMI-RQTSCNBASA-N. The full InChI is InChI=1S/C26H29Cl2N3O4/c1-5-7-17-22(26(3,4)23(17)32)31-20(25(34)35-6-2)12-15-8-10-16(11-9-15)30-24(33)21-18(27)13-29-14-19(21)28/h8-11,13-14,17,20H,5-7,12H2,1-4H3,(H,30,33)/b31-22+/t17?,20-/m0/s1.

What are the key properties of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate?

ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate has a molecular weight of 518.44 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2,2-dimethyl-3-oxo-4-propylcyclobutylidene)amino]propanoate is sourced from PubChem (CID 91192410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).