tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate

C40H49N3O3S — CID 122447264

About tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate

tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate (PubChem CID 122447264) has the molecular formula C40H49N3O3S and a molecular weight of 651.92 g/mol. Its IUPAC name is tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate
• PubChem CID: 122447264
• Molecular Formula: C40H49N3O3S
• Molecular Weight: 651.92 g/mol
• Exact Mass: 651.35
• IUPAC Name: tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate
• SMILES: CCC1CCC(c2ccc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)OC(C)(C)C)cc4)nc3)cc2)CC1
• InChI: InChI=1S/C40H49N3O3S/c1-8-26-9-13-28(14-10-26)29-17-19-30(20-18-29)32-24-41-36(42-25-32)31-15-11-27(12-16-31)23-33(38(45)46-40(5,6)7)43-37(44)34-21-22-35(47-34)39(2,3)4/h11-12,15-22,24-26,28,33H,8-10,13-14,23H2,1-7H3,(H,43,44)
• InChIKey: KKFSLPWOKRQJLR-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.92
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate?

The IUPAC name of tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate (CID 122447264) is tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate?

The canonical SMILES for tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate is CCC1CCC(c2ccc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)OC(C)(C)C)cc4)nc3)cc2)CC1.

What is the InChIKey of tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate?

The InChIKey is KKFSLPWOKRQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O3S/c1-8-26-9-13-28(14-10-26)29-17-19-30(20-18-29)32-24-41-36(42-25-32)31-15-11-27(12-16-31)23-33(38(45)46-40(5,6)7)43-37(44)34-21-22-35(47-34)39(2,3)4/h11-12,15-22,24-26,28,33H,8-10,13-14,23H2,1-7H3,(H,43,44).

What are the key properties of tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate?

tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate has a molecular weight of 651.92 g/mol, XLogP of 9.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoate is sourced from PubChem (CID 122447264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).