2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid

C40H50N4O5S — CID 123320051

About 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid (PubChem CID 123320051) has the molecular formula C40H50N4O5S and a molecular weight of 698.93 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid
• PubChem CID: 123320051
• Molecular Formula: C40H50N4O5S
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.35
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CCC)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C40H50N4O5S/c1-6-8-9-10-11-23-49-31-19-17-28(18-20-31)30-25-41-36(42-26-30)29-15-13-27(14-16-29)24-33(37(45)43-32(12-7-2)39(47)48)44-38(46)34-21-22-35(50-34)40(3,4)5/h13-22,25-26,32-33H,6-12,23-24H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)
• InChIKey: QRUSLHDDDNOUON-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	8.23
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 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid (CID 123320051) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid.

What is the SMILES notation for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid?

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CCC)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid?

The InChIKey is QRUSLHDDDNOUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O5S/c1-6-8-9-10-11-23-49-31-19-17-28(18-20-31)30-25-41-36(42-26-30)29-15-13-27(14-16-29)24-33(37(45)43-32(12-7-2)39(47)48)44-38(46)34-21-22-35(50-34)40(3,4)5/h13-22,25-26,32-33H,6-12,23-24H2,1-5H3,(H,43,45)(H,44,46)(H,47,48).

What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid has a molecular weight of 698.93 g/mol, XLogP of 8.23, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 123320051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).