(2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid

C25H24Cl2N4O5 — CID 172830689

About (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid

(2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid (PubChem CID 172830689) has the molecular formula C25H24Cl2N4O5 and a molecular weight of 531.40 g/mol. Its IUPAC name is (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid
• PubChem CID: 172830689
• Molecular Formula: C25H24Cl2N4O5
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.11
• IUPAC Name: (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid
• SMILES: COc1ccnc(C(=O)N[C@](C)(C(=O)O)C(C)C(C)n2cc(C#N)c(-c3cccc(Cl)c3Cl)c2)c1O
• InChI: InChI=1S/C25H24Cl2N4O5/c1-13(25(3,24(34)35)30-23(33)21-22(32)19(36-4)8-9-29-21)14(2)31-11-15(10-28)17(12-31)16-6-5-7-18(26)20(16)27/h5-9,11-14,32H,1-4H3,(H,30,33)(H,34,35)/t13?,14?,25-/m0/s1
• InChIKey: VLXBXVZSGOSSOJ-UEBCHDTQSA-N
• XLogP: 4.91
• TPSA: 137.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid?

The IUPAC name of (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid (CID 172830689) is (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid.

What is the SMILES notation for (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid?

The canonical SMILES for (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid is COc1ccnc(C(=O)N[C@](C)(C(=O)O)C(C)C(C)n2cc(C#N)c(-c3cccc(Cl)c3Cl)c2)c1O.

What is the InChIKey of (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid?

The InChIKey is VLXBXVZSGOSSOJ-UEBCHDTQSA-N. The full InChI is InChI=1S/C25H24Cl2N4O5/c1-13(25(3,24(34)35)30-23(33)21-22(32)19(36-4)8-9-29-21)14(2)31-11-15(10-28)17(12-31)16-6-5-7-18(26)20(16)27/h5-9,11-14,32H,1-4H3,(H,30,33)(H,34,35)/t13?,14?,25-/m0/s1.

What are the key properties of (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid?

(2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid has a molecular weight of 531.40 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid is sourced from PubChem (CID 172830689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).