tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C29H39N5O3S2 — CID 59759436

About tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 59759436) has the molecular formula C29H39N5O3S2 and a molecular weight of 569.80 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• PubChem CID: 59759436
• Molecular Formula: C29H39N5O3S2
• Molecular Weight: 569.80 g/mol
• Exact Mass: 569.25
• IUPAC Name: tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• SMILES: CCNC(=O)c1ccc(CN(CCc2csc(SC(C)(C)C(=O)OC(C)(C)C)n2)c2ncc(CC)cn2)cc1
• InChI: InChI=1S/C29H39N5O3S2/c1-8-20-16-31-26(32-17-20)34(18-21-10-12-22(13-11-21)24(35)30-9-2)15-14-23-19-38-27(33-23)39-29(6,7)25(36)37-28(3,4)5/h10-13,16-17,19H,8-9,14-15,18H2,1-7H3,(H,30,35)
• InChIKey: KOVHCUJNOPEOCX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.80
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 59759436) is tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCNC(=O)c1ccc(CN(CCc2csc(SC(C)(C)C(=O)OC(C)(C)C)n2)c2ncc(CC)cn2)cc1.

What is the InChIKey of tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The InChIKey is KOVHCUJNOPEOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3S2/c1-8-20-16-31-26(32-17-20)34(18-21-10-12-22(13-11-21)24(35)30-9-2)15-14-23-19-38-27(33-23)39-29(6,7)25(36)37-28(3,4)5/h10-13,16-17,19H,8-9,14-15,18H2,1-7H3,(H,30,35).

What are the key properties of tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 569.80 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[2-[[4-(ethylcarbamoyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 59759436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).