(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid

C25H25Cl2N3O4S — CID 90932179

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid (PubChem CID 90932179) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
• PubChem CID: 90932179
• Molecular Formula: C25H25Cl2N3O4S
• Molecular Weight: 534.47 g/mol
• Exact Mass: 533.09
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
• SMILES: CSC1C(=O)C2(CCCCC2)/C1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C25H25Cl2N3O4S/c1-35-20-21(25(22(20)31)9-3-2-4-10-25)30-18(24(33)34)11-14-5-7-15(8-6-14)29-23(32)19-16(26)12-28-13-17(19)27/h5-8,12-13,18,20H,2-4,9-11H2,1H3,(H,29,32)(H,33,34)/b30-21+/t18-,20?/m0/s1
• InChIKey: CSQLRBYBAXQFDK-CEEVQHSHSA-N
• XLogP: 5.34
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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 (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid (CID 90932179) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid is CSC1C(=O)C2(CCCCC2)/C1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The InChIKey is CSQLRBYBAXQFDK-CEEVQHSHSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-35-20-21(25(22(20)31)9-3-2-4-10-25)30-18(24(33)34)11-14-5-7-15(8-6-14)29-23(32)19-16(26)12-28-13-17(19)27/h5-8,12-13,18,20H,2-4,9-11H2,1H3,(H,29,32)(H,33,34)/b30-21+/t18-,20?/m0/s1.

What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid has a molecular weight of 534.47 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylsulfanyl-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid is sourced from PubChem (CID 90932179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).