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

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

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid (PubChem CID 123900563) has the molecular formula C39H45FN4O5S and a molecular weight of 700.88 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-fluoroazetidine-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-fluoroazetidine-3-carboxylic acid
PubChem CID	123900563
Molecular Formula	C39H45FN4O5S
Molecular Weight	700.88 g/mol
Exact Mass	700.31
IUPAC Name	1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid
SMILES	CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(F)(C(=O)O)C4)cc3)nc2)cc1
InChI	InChI=1S/C39H45FN4O5S/c1-5-6-7-8-9-20-49-30-16-14-27(15-17-30)29-22-41-34(42-23-29)28-12-10-26(11-13-28)21-31(36(46)44-24-39(40,25-44)37(47)48)43-35(45)32-18-19-33(50-32)38(2,3)4/h10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,43,45)(H,47,48)
InChIKey	OJLFCWQIEMTQSE-UHFFFAOYSA-N
XLogP	7.49
TPSA	121.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

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-fluoroazetidine-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-fluoroazetidine-3-carboxylic acid (CID 123900563) is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-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-fluoroazetidine-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-fluoroazetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(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-fluoroazetidine-3-carboxylic acid?

The InChIKey is OJLFCWQIEMTQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN4O5S/c1-5-6-7-8-9-20-49-30-16-14-27(15-17-30)29-22-41-34(42-23-29)28-12-10-26(11-13-28)21-31(36(46)44-24-39(40,25-44)37(47)48)43-35(45)32-18-19-33(50-32)38(2,3)4/h10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,43,45)(H,47,48).

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-fluoroazetidine-3-carboxylic acid?

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid has a molecular weight of 700.88 g/mol, XLogP of 7.49, 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-fluoroazetidine-3-carboxylic acid is sourced from PubChem (CID 123900563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).