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

C41H50N4O5S — CID 123749926

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

3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 123749926) has the molecular formula C41H50N4O5S and a molecular weight of 710.94 g/mol. Its IUPAC name is 3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 123749926
• Molecular Formula: C41H50N4O5S
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.35
• IUPAC Name: 3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4CCC(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C41H50N4O5S/c1-5-6-7-8-9-22-50-33-18-15-28(16-19-33)31-25-42-37(43-26-31)29-12-10-27(11-13-29)23-34(38(46)44-32-17-14-30(24-32)40(48)49)45-39(47)35-20-21-36(51-35)41(2,3)4/h10-13,15-16,18-21,25-26,30,32,34H,5-9,14,17,22-24H2,1-4H3,(H,44,46)(H,45,47)(H,48,49)
• InChIKey: CNXRSRINBALINQ-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

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

The IUPAC name of 3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid (CID 123749926) is 3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid.

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

The canonical SMILES for 3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4CCC(C(=O)O)C4)cc3)nc2)cc1.

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

The InChIKey is CNXRSRINBALINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O5S/c1-5-6-7-8-9-22-50-33-18-15-28(16-19-33)31-25-42-37(43-26-31)29-12-10-27(11-13-29)23-34(38(46)44-32-17-14-30(24-32)40(48)49)45-39(47)35-20-21-36(51-35)41(2,3)4/h10-13,15-16,18-21,25-26,30,32,34H,5-9,14,17,22-24H2,1-4H3,(H,44,46)(H,45,47)(H,48,49).

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

3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 710.94 g/mol, XLogP of 8.23, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123749926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).