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

C40H48N4O5 — CID 123799873

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

3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123799873) has the molecular formula C40H48N4O5 and a molecular weight of 664.85 g/mol. Its IUPAC name is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123799873
• Molecular Formula: C40H48N4O5
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.36
• IUPAC Name: 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CCCC(C)CCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C40H48N4O5/c1-6-7-27(2)21-23-49-34-18-14-29(15-19-34)32-25-42-37(43-26-32)30-10-8-28(9-11-30)24-35(39(48)41-22-20-36(45)46)44-38(47)31-12-16-33(17-13-31)40(3,4)5/h8-19,25-27,35H,6-7,20-24H2,1-5H3,(H,41,48)(H,44,47)(H,45,46)
• InChIKey: LKEHLEYKQAXEKO-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	7.25
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-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123799873) is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)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-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CCCC(C)CCOc1ccc(-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-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is LKEHLEYKQAXEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O5/c1-6-7-27(2)21-23-49-34-18-14-29(15-19-34)32-25-42-37(43-26-32)30-10-8-28(9-11-30)24-35(39(48)41-22-20-36(45)46)44-38(47)31-12-16-33(17-13-31)40(3,4)5/h8-19,25-27,35H,6-7,20-24H2,1-5H3,(H,41,48)(H,44,47)(H,45,46).

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

3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 664.85 g/mol, XLogP of 7.25, 16 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-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123799873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).