(2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid

C27H27FN4O5 — CID 91162134

About (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid

(2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid (PubChem CID 91162134) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid
• PubChem CID: 91162134
• Molecular Formula: C27H27FN4O5
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid
• SMILES: CCc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(-c2cc(CNc3cc(=O)[nH][nH]3)co2)cc1)C(=O)O
• InChI: InChI=1S/C27H27FN4O5/c1-3-18-11-20(28)8-15(2)25(18)26(34)30-21(27(35)36)9-16-4-6-19(7-5-16)22-10-17(14-37-22)13-29-23-12-24(33)32-31-23/h4-8,10-12,14,21H,3,9,13H2,1-2H3,(H,30,34)(H,35,36)(H3,29,31,32,33)/t21-/m0/s1
• InChIKey: DCCMPJMJPUOQFC-NRFANRHFSA-N
• XLogP: 4.01
• TPSA: 140.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid (CID 91162134) is (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(-c2cc(CNc3cc(=O)[nH][nH]3)co2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid?

The InChIKey is DCCMPJMJPUOQFC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27FN4O5/c1-3-18-11-20(28)8-15(2)25(18)26(34)30-21(27(35)36)9-16-4-6-19(7-5-16)22-10-17(14-37-22)13-29-23-12-24(33)32-31-23/h4-8,10-12,14,21H,3,9,13H2,1-2H3,(H,30,34)(H,35,36)(H3,29,31,32,33)/t21-/m0/s1.

What are the key properties of (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid?

(2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid has a molecular weight of 506.53 g/mol, XLogP of 4.01, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(5-oxo-1,2-dihydropyrazol-3-yl)amino]methyl]furan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 91162134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).