4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid

C31H28N4O5S — CID 98168411

About 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 98168411) has the molecular formula C31H28N4O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 98168411
• Molecular Formula: C31H28N4O5S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.18
• IUPAC Name: 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: COc1ccccc1[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(C(=O)O)cc2)NC(C)=C1C(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H28N4O5S/c1-18-8-4-6-10-24(18)35-29(37)27-19(2)33-30(23(16-32)28(27)22-9-5-7-11-25(22)40-3)41-17-26(36)34-21-14-12-20(13-15-21)31(38)39/h4-15,28,33H,17H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/t28-/m1/s1
• InChIKey: JRBCXURJNPMXPN-MUUNZHRXSA-N
• XLogP: 5.41
• TPSA: 140.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 98168411) is 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid is COc1ccccc1[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(C(=O)O)cc2)NC(C)=C1C(=O)Nc1ccccc1C.

What is the InChIKey of 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The InChIKey is JRBCXURJNPMXPN-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H28N4O5S/c1-18-8-4-6-10-24(18)35-29(37)27-19(2)33-30(23(16-32)28(27)22-9-5-7-11-25(22)40-3)41-17-26(36)34-21-14-12-20(13-15-21)31(38)39/h4-15,28,33H,17H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/t28-/m1/s1.

What are the key properties of 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?

4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 568.66 g/mol, XLogP of 5.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 98168411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).