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

C40H47FN4O5S — CID 123679060

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

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 123679060) has the molecular formula C40H47FN4O5S and a molecular weight of 714.90 g/mol. Its IUPAC name is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoropyrrolidine-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]-3-fluoropyrrolidine-3-carboxylic acid
• PubChem CID: 123679060
• Molecular Formula: C40H47FN4O5S
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.33
• IUPAC Name: 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(F)(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C40H47FN4O5S/c1-5-6-7-8-9-22-50-31-16-14-28(15-17-31)30-24-42-35(43-25-30)29-12-10-27(11-13-29)23-32(37(47)45-21-20-40(41,26-45)38(48)49)44-36(46)33-18-19-34(51-33)39(2,3)4/h10-19,24-25,32H,5-9,20-23,26H2,1-4H3,(H,44,46)(H,48,49)
• InChIKey: MZYAAINQKCDDKZ-UHFFFAOYSA-N
• XLogP: 7.89
• 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	714.90
LogP ≤ 5	7.89
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]-3-fluoropyrrolidine-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]-3-fluoropyrrolidine-3-carboxylic acid (CID 123679060) is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoropyrrolidine-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]-3-fluoropyrrolidine-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]-3-fluoropyrrolidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(F)(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]-3-fluoropyrrolidine-3-carboxylic acid?

The InChIKey is MZYAAINQKCDDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN4O5S/c1-5-6-7-8-9-22-50-31-16-14-28(15-17-31)30-24-42-35(43-25-30)29-12-10-27(11-13-29)23-32(37(47)45-21-20-40(41,26-45)38(48)49)44-36(46)33-18-19-34(51-33)39(2,3)4/h10-19,24-25,32H,5-9,20-23,26H2,1-4H3,(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]-3-fluoropyrrolidine-3-carboxylic acid?

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 714.90 g/mol, XLogP of 7.89, 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]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123679060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).