(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid

C37H43N3O5S — CID 153044487

About (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid (PubChem CID 153044487) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
• PubChem CID: 153044487
• Molecular Formula: C37H43N3O5S
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.29
• IUPAC Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
• SMILES: CCCCCOc1ccc(-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/C37H43N3O5S/c1-6-7-8-19-45-30-15-13-26(14-16-30)29-22-38-34(39-23-29)27-11-9-25(10-12-27)20-28(35(42)40-24(2)36(43)44)21-31(41)32-17-18-33(46-32)37(3,4)5/h9-18,22-24,28H,6-8,19-21H2,1-5H3,(H,40,42)(H,43,44)/t24-,28-/m1/s1
• InChIKey: VGILKPDNPVNHMP-UFHPHHKVSA-N
• XLogP: 7.76
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	7.76
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)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid (CID 153044487) is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid.

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

The canonical SMILES for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid is CCCCCOc1ccc(-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)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid?

The InChIKey is VGILKPDNPVNHMP-UFHPHHKVSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-6-7-8-19-45-30-15-13-26(14-16-30)29-22-38-34(39-23-29)27-11-9-25(10-12-27)20-28(35(42)40-24(2)36(43)44)21-31(41)32-17-18-33(46-32)37(3,4)5/h9-18,22-24,28H,6-8,19-21H2,1-5H3,(H,40,42)(H,43,44)/t24-,28-/m1/s1.

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

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid has a molecular weight of 641.83 g/mol, XLogP of 7.76, 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)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 153044487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).