(2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid

C35H41N3O4S — CID 157401255

About (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid

(2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid (PubChem CID 157401255) has the molecular formula C35H41N3O4S and a molecular weight of 599.80 g/mol. Its IUPAC name is (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
• PubChem CID: 157401255
• Molecular Formula: C35H41N3O4S
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.28
• IUPAC Name: (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ncc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C35H41N3O4S/c1-5-6-7-8-9-18-42-29-16-14-25(15-17-29)28-21-36-32(37-22-28)26-12-10-24(11-13-26)19-27(34(40)41)20-30(39)33-38-23-31(43-33)35(2,3)4/h10-17,21-23,27H,5-9,18-20H2,1-4H3,(H,40,41)/t27-/m1/s1
• InChIKey: TWNYIIINVJABCF-HHHXNRCGSA-N
• XLogP: 8.43
• TPSA: 102.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?

The IUPAC name of (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid (CID 157401255) is (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ncc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?

The InChIKey is TWNYIIINVJABCF-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H41N3O4S/c1-5-6-7-8-9-18-42-29-16-14-25(15-17-29)28-21-36-32(37-22-28)26-12-10-24(11-13-26)19-27(34(40)41)20-30(39)33-38-23-31(43-33)35(2,3)4/h10-17,21-23,27H,5-9,18-20H2,1-4H3,(H,40,41)/t27-/m1/s1.

What are the key properties of (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?

(2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 599.80 g/mol, XLogP of 8.43, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 157401255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).