(2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid

C26H27Cl2N3O3S — CID 87463050

About (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid

(2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid (PubChem CID 87463050) has the molecular formula C26H27Cl2N3O3S and a molecular weight of 532.49 g/mol. Its IUPAC name is (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid
• PubChem CID: 87463050
• Molecular Formula: C26H27Cl2N3O3S
• Molecular Weight: 532.49 g/mol
• Exact Mass: 531.12
• IUPAC Name: (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid
• SMILES: CC[C@@](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)(NC1=CC(=S)C12CCCCC2)C(=O)O
• InChI: InChI=1S/C26H27Cl2N3O3S/c1-2-26(24(33)34,31-20-12-21(35)25(20)10-4-3-5-11-25)13-16-6-8-17(9-7-16)30-23(32)22-18(27)14-29-15-19(22)28/h6-9,12,14-15,31H,2-5,10-11,13H2,1H3,(H,30,32)(H,33,34)/t26-/m0/s1
• InChIKey: AFTGRPIVUJTQQR-SANMLTNESA-N
• XLogP: 6.22
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid?

The IUPAC name of (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid (CID 87463050) is (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid?

The canonical SMILES for (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid is CC[C@@](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)(NC1=CC(=S)C12CCCCC2)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid?

The InChIKey is AFTGRPIVUJTQQR-SANMLTNESA-N. The full InChI is InChI=1S/C26H27Cl2N3O3S/c1-2-26(24(33)34,31-20-12-21(35)25(20)10-4-3-5-11-25)13-16-6-8-17(9-7-16)30-23(32)22-18(27)14-29-15-19(22)28/h6-9,12,14-15,31H,2-5,10-11,13H2,1H3,(H,30,32)(H,33,34)/t26-/m0/s1.

What are the key properties of (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid?

(2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid has a molecular weight of 532.49 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-2-[(3-sulfanylidenespiro[3.5]non-1-en-1-yl)amino]butanoic acid is sourced from PubChem (CID 87463050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).