(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid

C27H29Cl2N3O4S — CID 10303167

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid (PubChem CID 10303167) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid
• PubChem CID: 10303167
• Molecular Formula: C27H29Cl2N3O4S
• Molecular Weight: 562.52 g/mol
• Exact Mass: 561.13
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid
• SMILES: CC(C)SC1=C(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)C2(CCCCC2)C1=O
• InChI: InChI=1S/C27H29Cl2N3O4S/c1-15(2)37-22-23(27(24(22)33)10-4-3-5-11-27)32-20(26(35)36)12-16-6-8-17(9-7-16)31-25(34)21-18(28)13-30-14-19(21)29/h6-9,13-15,20,32H,3-5,10-12H2,1-2H3,(H,31,34)(H,35,36)/t20-/m0/s1
• InChIKey: AAZZRSSAYJGBMH-FQEVSTJZSA-N
• XLogP: 6.11
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid (CID 10303167) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid is CC(C)SC1=C(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)C2(CCCCC2)C1=O.

What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid?

The InChIKey is AAZZRSSAYJGBMH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-15(2)37-22-23(27(24(22)33)10-4-3-5-11-27)32-20(26(35)36)12-16-6-8-17(9-7-16)31-25(34)21-18(28)13-30-14-19(21)29/h6-9,13-15,20,32H,3-5,10-12H2,1-2H3,(H,31,34)(H,35,36)/t20-/m0/s1.

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid has a molecular weight of 562.52 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 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-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid is sourced from PubChem (CID 10303167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).