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

C41H47N5O5S — CID 123998145

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

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-cyanopyrrolidine-2-carboxylic acid (PubChem CID 123998145) has the molecular formula C41H47N5O5S and a molecular weight of 721.92 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-cyanopyrrolidine-2-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-cyanopyrrolidine-2-carboxylic acid
• PubChem CID: 123998145
• Molecular Formula: C41H47N5O5S
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.33
• IUPAC Name: 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-cyanopyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C#N)CC4C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C41H47N5O5S/c1-5-6-7-8-9-20-51-32-16-14-29(15-17-32)31-24-43-37(44-25-31)30-12-10-27(11-13-30)21-33(39(48)46-26-28(23-42)22-34(46)40(49)50)45-38(47)35-18-19-36(52-35)41(2,3)4/h10-19,24-25,28,33-34H,5-9,20-22,26H2,1-4H3,(H,45,47)(H,49,50)
• InChIKey: HZHBOQXJFSYYRQ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 145.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-cyanopyrrolidine-2-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-cyanopyrrolidine-2-carboxylic acid (CID 123998145) is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-cyanopyrrolidine-2-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-cyanopyrrolidine-2-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-cyanopyrrolidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C#N)CC4C(=O)O)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-cyanopyrrolidine-2-carboxylic acid?

The InChIKey is HZHBOQXJFSYYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N5O5S/c1-5-6-7-8-9-20-51-32-16-14-29(15-17-32)31-24-43-37(44-25-31)30-12-10-27(11-13-30)21-33(39(48)46-26-28(23-42)22-34(46)40(49)50)45-38(47)35-18-19-36(52-35)41(2,3)4/h10-19,24-25,28,33-34H,5-9,20-22,26H2,1-4H3,(H,45,47)(H,49,50).

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-cyanopyrrolidine-2-carboxylic acid?

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-cyanopyrrolidine-2-carboxylic acid has a molecular weight of 721.92 g/mol, XLogP of 7.69, 15 rotatable bonds, 2 hydrogen bond donors, and 8 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-cyanopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123998145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).