2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C26H34N4O2S2 — CID 59758858

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59758858) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 59758858
• Molecular Formula: C26H34N4O2S2
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.21
• IUPAC Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2ccc(CC(C)C)cc2)nc1
• InChI: InChI=1S/C26H34N4O2S2/c1-6-19-14-27-24(28-15-19)30(16-21-9-7-20(8-10-21)13-18(2)3)12-11-22-17-33-25(29-22)34-26(4,5)23(31)32/h7-10,14-15,17-18H,6,11-13,16H2,1-5H3,(H,31,32)
• InChIKey: DYDYBTVSVXCFQE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59758858) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2ccc(CC(C)C)cc2)nc1.

What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is DYDYBTVSVXCFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-6-19-14-27-24(28-15-19)30(16-21-9-7-20(8-10-21)13-18(2)3)12-11-22-17-33-25(29-22)34-26(4,5)23(31)32/h7-10,14-15,17-18H,6,11-13,16H2,1-5H3,(H,31,32).

What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 498.72 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59758858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).