(2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C36H37ClN6O5S2 — CID 90114093

About (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 90114093) has the molecular formula C36H37ClN6O5S2 and a molecular weight of 733.32 g/mol. Its IUPAC name is (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 90114093
• Molecular Formula: C36H37ClN6O5S2
• Molecular Weight: 733.32 g/mol
• Exact Mass: 732.20
• IUPAC Name: (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: CCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OC(C)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O)cc2)c1C#N
• InChI: InChI=1S/C36H37ClN6O5S2/c1-7-16-40-30-27(17-38)29(28(18-39)32(42-30)50-20-25-19-49-31(41-25)23-8-12-24(37)13-9-23)22-10-14-26(15-11-22)47-21(2)36(6,33(44)45)43-34(46)48-35(3,4)5/h8-15,19,21H,7,16,20H2,1-6H3,(H,40,42)(H,43,46)(H,44,45)/t21?,36-/m1/s1
• InChIKey: BEGVQZKUADYMBF-SAXFSBPLSA-N
• XLogP: 8.52
• TPSA: 170.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.32
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 90114093) is (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OC(C)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O)cc2)c1C#N.

What is the InChIKey of (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is BEGVQZKUADYMBF-SAXFSBPLSA-N. The full InChI is InChI=1S/C36H37ClN6O5S2/c1-7-16-40-30-27(17-38)29(28(18-39)32(42-30)50-20-25-19-49-31(41-25)23-8-12-24(37)13-9-23)22-10-14-26(15-11-22)47-21(2)36(6,33(44)45)43-34(46)48-35(3,4)5/h8-15,19,21H,7,16,20H2,1-6H3,(H,40,42)(H,43,46)(H,44,45)/t21?,36-/m1/s1.

What are the key properties of (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

(2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 733.32 g/mol, XLogP of 8.52, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 90114093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).