3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C38H44N4O5 — CID 123254139

About 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123254139) has the molecular formula C38H44N4O5 and a molecular weight of 636.79 g/mol. Its IUPAC name is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123254139
• Molecular Formula: C38H44N4O5
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.33
• IUPAC Name: 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CC(C)(C)COc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C38H44N4O5/c1-37(2,3)24-47-31-17-13-26(14-18-31)29-22-40-34(41-23-29)27-9-7-25(8-10-27)21-32(36(46)39-20-19-33(43)44)42-35(45)28-11-15-30(16-12-28)38(4,5)6/h7-18,22-23,32H,19-21,24H2,1-6H3,(H,39,46)(H,42,45)(H,43,44)
• InChIKey: KODCTWFFUFMJHJ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123254139) is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(C)(C)COc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.

What is the InChIKey of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is KODCTWFFUFMJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O5/c1-37(2,3)24-47-31-17-13-26(14-18-31)29-22-40-34(41-23-29)27-9-7-25(8-10-27)21-32(36(46)39-20-19-33(43)44)42-35(45)28-11-15-30(16-12-28)38(4,5)6/h7-18,22-23,32H,19-21,24H2,1-6H3,(H,39,46)(H,42,45)(H,43,44).

What are the key properties of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 636.79 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123254139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).