tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate

C38H42N2O5S — CID 159729216

About tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate

tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate (PubChem CID 159729216) has the molecular formula C38H42N2O5S and a molecular weight of 638.83 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate
• PubChem CID: 159729216
• Molecular Formula: C38H42N2O5S
• Molecular Weight: 638.83 g/mol
• Exact Mass: 638.28
• IUPAC Name: tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CC(C(=O)C(CC(=O)c2ccc(C(C)(C)C)s2)Cc2ccc(-c3ncc(-c4ccc(O)cc4)cn3)cc2)C1
• InChI: InChI=1S/C38H42N2O5S/c1-37(2,3)33-16-15-32(46-33)31(42)20-26(34(43)27-18-28(19-27)36(44)45-38(4,5)6)17-23-7-9-25(10-8-23)35-39-21-29(22-40-35)24-11-13-30(41)14-12-24/h7-16,21-22,26-28,41H,17-20H2,1-6H3
• InChIKey: KKSHDEOHHXJYLB-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 106.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate (CID 159729216) is tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1CC(C(=O)C(CC(=O)c2ccc(C(C)(C)C)s2)Cc2ccc(-c3ncc(-c4ccc(O)cc4)cn3)cc2)C1.

What is the InChIKey of tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate?

The InChIKey is KKSHDEOHHXJYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O5S/c1-37(2,3)33-16-15-32(46-33)31(42)20-26(34(43)27-18-28(19-27)36(44)45-38(4,5)6)17-23-7-9-25(10-8-23)35-39-21-29(22-40-35)24-11-13-30(41)14-12-24/h7-16,21-22,26-28,41H,17-20H2,1-6H3.

What are the key properties of tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate?

tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate has a molecular weight of 638.83 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 159729216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).