2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

C34H37N3O5S2 — CID 11399448

About 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 11399448) has the molecular formula C34H37N3O5S2 and a molecular weight of 631.82 g/mol. Its IUPAC name is 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
• PubChem CID: 11399448
• Molecular Formula: C34H37N3O5S2
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.22
• IUPAC Name: 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
• SMILES: CCc1ccc(-c2sc(NC(=O)CC3CCCC3)nc2-c2ccc(S(=O)(=O)N(C)C(Cc3ccccc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C34H37N3O5S2/c1-3-23-13-15-27(16-14-23)32-31(36-34(43-32)35-30(38)22-25-11-7-8-12-25)26-17-19-28(20-18-26)44(41,42)37(2)29(33(39)40)21-24-9-5-4-6-10-24/h4-6,9-10,13-20,25,29H,3,7-8,11-12,21-22H2,1-2H3,(H,39,40)(H,35,36,38)
• InChIKey: IOIZTKLTECDAEB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 11399448) is 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CCc1ccc(-c2sc(NC(=O)CC3CCCC3)nc2-c2ccc(S(=O)(=O)N(C)C(Cc3ccccc3)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?

The InChIKey is IOIZTKLTECDAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5S2/c1-3-23-13-15-27(16-14-23)32-31(36-34(43-32)35-30(38)22-25-11-7-8-12-25)26-17-19-28(20-18-26)44(41,42)37(2)29(33(39)40)21-24-9-5-4-6-10-24/h4-6,9-10,13-20,25,29H,3,7-8,11-12,21-22H2,1-2H3,(H,39,40)(H,35,36,38).

What are the key properties of 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?

2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 631.82 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(2-cyclopentylacetyl)amino]-5-(4-ethylphenyl)-1,3-thiazol-4-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11399448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).