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

C44H48N4O5 — CID 123505985

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

3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123505985) has the molecular formula C44H48N4O5 and a molecular weight of 712.89 g/mol. Its IUPAC name is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123505985
• Molecular Formula: C44H48N4O5
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.36
• IUPAC Name: 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CC(C)(C)c1ccc(COc2ccc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)NCCC(=O)O)cc4)nc3)cc2)cc1
• InChI: InChI=1S/C44H48N4O5/c1-43(2,3)35-17-9-30(10-18-35)28-53-37-21-15-31(16-22-37)34-26-46-40(47-27-34)32-11-7-29(8-12-32)25-38(42(52)45-24-23-39(49)50)48-41(51)33-13-19-36(20-14-33)44(4,5)6/h7-22,26-27,38H,23-25,28H2,1-6H3,(H,45,52)(H,48,51)(H,49,50)
• InChIKey: UIWYIBSGWDQBKV-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	7.92
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-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123505985) is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]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-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(C)(C)c1ccc(COc2ccc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)NCCC(=O)O)cc4)nc3)cc2)cc1.

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

The InChIKey is UIWYIBSGWDQBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O5/c1-43(2,3)35-17-9-30(10-18-35)28-53-37-21-15-31(16-22-37)34-26-46-40(47-27-34)32-11-7-29(8-12-32)25-38(42(52)45-24-23-39(49)50)48-41(51)33-13-19-36(20-14-33)44(4,5)6/h7-22,26-27,38H,23-25,28H2,1-6H3,(H,45,52)(H,48,51)(H,49,50).

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

3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 712.89 g/mol, XLogP of 7.92, 13 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-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123505985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).