(2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

C37H40FN3O6 — CID 153272064

About (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 153272064) has the molecular formula C37H40FN3O6 and a molecular weight of 641.74 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 153272064
• Molecular Formula: C37H40FN3O6
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.29
• IUPAC Name: (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(O)c(F)c4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C37H40FN3O6/c1-3-4-5-6-7-18-47-31-15-12-26(13-16-31)30-22-39-35(40-23-30)27-10-8-25(9-11-27)19-29(36(44)41-24(2)37(45)46)21-34(43)28-14-17-33(42)32(38)20-28/h8-17,20,22-24,29,42H,3-7,18-19,21H2,1-2H3,(H,41,44)(H,45,46)/t24-,29-/m1/s1
• InChIKey: WXIFMXRHOKAXBB-FUFSCUOVSA-N
• XLogP: 7.03
• TPSA: 138.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
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)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (CID 153272064) is (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(O)c(F)c4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is WXIFMXRHOKAXBB-FUFSCUOVSA-N. The full InChI is InChI=1S/C37H40FN3O6/c1-3-4-5-6-7-18-47-31-15-12-26(13-16-31)30-22-39-35(40-23-30)27-10-8-25(9-11-27)19-29(36(44)41-24(2)37(45)46)21-34(43)28-14-17-33(42)32(38)20-28/h8-17,20,22-24,29,42H,3-7,18-19,21H2,1-2H3,(H,41,44)(H,45,46)/t24-,29-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

(2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 641.74 g/mol, XLogP of 7.03, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 153272064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).