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

C37H44N4O5S — CID 123922062

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid (PubChem CID 123922062) has the molecular formula C37H44N4O5S and a molecular weight of 656.85 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid
• PubChem CID: 123922062
• Molecular Formula: C37H44N4O5S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.30
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(=O)O)cc3)cn2)cc1
• InChI: InChI=1S/C37H44N4O5S/c1-5-6-7-8-9-20-46-28-16-14-27(15-17-28)31-23-38-30(22-39-31)26-12-10-25(11-13-26)21-29(35(44)40-24-34(42)43)41-36(45)32-18-19-33(47-32)37(2,3)4/h10-19,22-23,29H,5-9,20-21,24H2,1-4H3,(H,40,44)(H,41,45)(H,42,43)
• InChIKey: OJKUPSSSBYLEFO-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	7.06
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)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid (CID 123922062) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(=O)O)cc3)cn2)cc1.

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

The InChIKey is OJKUPSSSBYLEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O5S/c1-5-6-7-8-9-20-46-28-16-14-27(15-17-28)31-23-38-30(22-39-31)26-12-10-25(11-13-26)21-29(35(44)40-24-34(42)43)41-36(45)32-18-19-33(47-32)37(2,3)4/h10-19,22-23,29H,5-9,20-21,24H2,1-4H3,(H,40,44)(H,41,45)(H,42,43).

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid has a molecular weight of 656.85 g/mol, XLogP of 7.06, 16 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)pyrazin-2-yl]phenyl]propanoyl]amino]acetic acid is sourced from PubChem (CID 123922062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).