(2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid

C26H28N4O5S — CID 35472635

About (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid

(2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 35472635) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
• PubChem CID: 35472635
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
• SMILES: CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N[C@@H](C)C(=O)O)S2)cc1
• InChI: InChI=1S/C26H28N4O5S/c1-4-16-5-7-18(8-6-16)21-13-20(17-9-11-19(35-3)12-10-17)29-30(21)26-28-24(32)22(36-26)14-23(31)27-15(2)25(33)34/h5-12,15,21-22H,4,13-14H2,1-3H3,(H,27,31)(H,33,34)/t15-,21-,22+/m0/s1
• InChIKey: AIHVMDXDZWLVQM-UZQPLGKSSA-N
• XLogP: 3.39
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid (CID 35472635) is (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid is CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N[C@@H](C)C(=O)O)S2)cc1.

What is the InChIKey of (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?

The InChIKey is AIHVMDXDZWLVQM-UZQPLGKSSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-4-16-5-7-18(8-6-16)21-13-20(17-9-11-19(35-3)12-10-17)29-30(21)26-28-24(32)22(36-26)14-23(31)27-15(2)25(33)34/h5-12,15,21-22H,4,13-14H2,1-3H3,(H,27,31)(H,33,34)/t15-,21-,22+/m0/s1.

What are the key properties of (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?

(2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 508.60 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 35472635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).