(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid

C38H43N3O6 — CID 158084019

About (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 158084019) has the molecular formula C38H43N3O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 158084019
• Molecular Formula: C38H43N3O6
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.32
• IUPAC Name: (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC)cc4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C38H43N3O6/c1-4-5-6-7-8-21-47-34-19-13-28(14-20-34)32-24-39-36(40-25-32)30-11-9-27(10-12-30)22-31(37(43)41-26(2)38(44)45)23-35(42)29-15-17-33(46-3)18-16-29/h9-20,24-26,31H,4-8,21-23H2,1-3H3,(H,41,43)(H,44,45)/t26-,31-/m1/s1
• InChIKey: FNHJIBIETMLUFE-MXBOTTGLSA-N
• XLogP: 7.19
• TPSA: 127.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid (CID 158084019) is (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC)cc4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is FNHJIBIETMLUFE-MXBOTTGLSA-N. The full InChI is InChI=1S/C38H43N3O6/c1-4-5-6-7-8-21-47-34-19-13-28(14-20-34)32-24-39-36(40-25-32)30-11-9-27(10-12-30)22-31(37(43)41-26(2)38(44)45)23-35(42)29-15-17-33(46-3)18-16-29/h9-20,24-26,31H,4-8,21-23H2,1-3H3,(H,41,43)(H,44,45)/t26-,31-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid?

(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 637.78 g/mol, XLogP of 7.19, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 158084019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).