(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

C38H45N3O5S — CID 148796806

About (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 148796806) has the molecular formula C38H45N3O5S and a molecular weight of 655.86 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 148796806
• Molecular Formula: C38H45N3O5S
• Molecular Weight: 655.86 g/mol
• Exact Mass: 655.31
• IUPAC Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(C)CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C38H45N3O5S/c1-24(2)8-7-19-46-31-15-13-27(14-16-31)30-22-39-35(40-23-30)28-11-9-26(10-12-28)20-29(36(43)41-25(3)37(44)45)21-32(42)33-17-18-34(47-33)38(4,5)6/h9-18,22-25,29H,7-8,19-21H2,1-6H3,(H,41,43)(H,44,45)/t25-,29-/m1/s1
• InChIKey: ONGCEVZWCBRJGS-VAVYLYDRSA-N
• XLogP: 8.01
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.86
LogP ≤ 5	8.01
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)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (CID 148796806) is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

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

The canonical SMILES for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is CC(C)CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.

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

The InChIKey is ONGCEVZWCBRJGS-VAVYLYDRSA-N. The full InChI is InChI=1S/C38H45N3O5S/c1-24(2)8-7-19-46-31-15-13-27(14-16-31)30-22-39-35(40-23-30)28-11-9-26(10-12-28)20-29(36(43)41-25(3)37(44)45)21-32(42)33-17-18-34(47-33)38(4,5)6/h9-18,22-25,29H,7-8,19-21H2,1-6H3,(H,41,43)(H,44,45)/t25-,29-/m1/s1.

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

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 655.86 g/mol, XLogP of 8.01, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 148796806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).