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

C43H54N4O5 — CID 123588032

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

2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 123588032) has the molecular formula C43H54N4O5 and a molecular weight of 706.93 g/mol. Its IUPAC name is 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 123588032
• Molecular Formula: C43H54N4O5
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.41
• IUPAC Name: 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)C(C)(C)C)cc3)nc2)cc1
• InChI: InChI=1S/C43H54N4O5/c1-8-9-10-11-12-25-52-35-23-19-30(20-24-35)33-27-44-38(45-28-33)31-15-13-29(14-16-31)26-36(40(49)47-37(41(50)51)43(5,6)7)46-39(48)32-17-21-34(22-18-32)42(2,3)4/h13-24,27-28,36-37H,8-12,25-26H2,1-7H3,(H,46,48)(H,47,49)(H,50,51)
• InChIKey: BVEMXAUSKJDUTH-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid (CID 123588032) is 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid.

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

The canonical SMILES for 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)C(C)(C)C)cc3)nc2)cc1.

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

The InChIKey is BVEMXAUSKJDUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O5/c1-8-9-10-11-12-25-52-35-23-19-30(20-24-35)33-27-44-38(45-28-33)31-15-13-29(14-16-31)26-36(40(49)47-37(41(50)51)43(5,6)7)46-39(48)32-17-21-34(22-18-32)42(2,3)4/h13-24,27-28,36-37H,8-12,25-26H2,1-7H3,(H,46,48)(H,47,49)(H,50,51).

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

2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 706.93 g/mol, XLogP of 8.41, 16 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-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 123588032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).