(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

C40H41N3O5S — CID 147415421

About (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 147415421) has the molecular formula C40H41N3O5S and a molecular weight of 675.85 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 147415421
• Molecular Formula: C40H41N3O5S
• Molecular Weight: 675.85 g/mol
• Exact Mass: 675.28
• IUPAC Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CCOc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)cc1
• InChI: InChI=1S/C40H41N3O5S/c1-6-48-33-17-15-28(16-18-33)27-11-13-29(14-12-27)32-23-41-37(42-24-32)30-9-7-26(8-10-30)21-31(38(45)43-25(2)39(46)47)22-34(44)35-19-20-36(49-35)40(3,4)5/h7-20,23-25,31H,6,21-22H2,1-5H3,(H,43,45)(H,46,47)/t25-,31-/m1/s1
• InChIKey: DRKWZALVLDSSTE-OOWIMERYSA-N
• XLogP: 8.26
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.85
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (CID 147415421) is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is CCOc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)cc1.

What is the InChIKey of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is DRKWZALVLDSSTE-OOWIMERYSA-N. The full InChI is InChI=1S/C40H41N3O5S/c1-6-48-33-17-15-28(16-18-33)27-11-13-29(14-12-27)32-23-41-37(42-24-32)30-9-7-26(8-10-30)21-31(38(45)43-25(2)39(46)47)22-34(44)35-19-20-36(49-35)40(3,4)5/h7-20,23-25,31H,6,21-22H2,1-5H3,(H,43,45)(H,46,47)/t25-,31-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 675.85 g/mol, XLogP of 8.26, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 147415421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).