1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C41H50N4O5S — CID 123136547

About 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 123136547) has the molecular formula C41H50N4O5S and a molecular weight of 710.94 g/mol. Its IUPAC name is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 123136547
• Molecular Formula: C41H50N4O5S
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.35
• IUPAC Name: 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C)C(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C41H50N4O5S/c1-6-7-8-9-10-21-50-32-17-15-29(16-18-32)31-23-42-37(43-24-31)30-13-11-28(12-14-30)22-34(39(47)45-25-27(2)33(26-45)40(48)49)44-38(46)35-19-20-36(51-35)41(3,4)5/h11-20,23-24,27,33-34H,6-10,21-22,25-26H2,1-5H3,(H,44,46)(H,48,49)
• InChIKey: JKORGOTZHXNLMJ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.94
LogP ≤ 5	8.04
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 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 123136547) is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C)C(C(=O)O)C4)cc3)nc2)cc1.

What is the InChIKey of 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid?

The InChIKey is JKORGOTZHXNLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O5S/c1-6-7-8-9-10-21-50-32-17-15-29(16-18-32)31-23-42-37(43-24-31)30-13-11-28(12-14-30)22-34(39(47)45-25-27(2)33(26-45)40(48)49)44-38(46)35-19-20-36(51-35)41(3,4)5/h11-20,23-24,27,33-34H,6-10,21-22,25-26H2,1-5H3,(H,44,46)(H,48,49).

What are the key properties of 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid?

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 710.94 g/mol, XLogP of 8.04, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123136547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).