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

C41H48N4O5 — CID 123948132

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

2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123948132) has the molecular formula C41H48N4O5 and a molecular weight of 676.86 g/mol. Its IUPAC name is 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123948132
• Molecular Formula: C41H48N4O5
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.36
• IUPAC Name: 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(OCCC4CCCCC4)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C41H48N4O5/c1-27(40(48)49)44-39(47)36(45-38(46)32-14-18-34(19-15-32)41(2,3)4)24-29-10-12-31(13-11-29)37-42-25-33(26-43-37)30-16-20-35(21-17-30)50-23-22-28-8-6-5-7-9-28/h10-21,25-28,36H,5-9,22-24H2,1-4H3,(H,44,47)(H,45,46)(H,48,49)
• InChIKey: FXRTUEJPGCFVTD-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123948132) is 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(OCCC4CCCCC4)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O.

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

The InChIKey is FXRTUEJPGCFVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O5/c1-27(40(48)49)44-39(47)36(45-38(46)32-14-18-34(19-15-32)41(2,3)4)24-29-10-12-31(13-11-29)37-42-25-33(26-43-37)30-16-20-35(21-17-30)50-23-22-28-8-6-5-7-9-28/h10-21,25-28,36H,5-9,22-24H2,1-4H3,(H,44,47)(H,45,46)(H,48,49).

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

2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 676.86 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123948132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).