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

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

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 123898068) has the molecular formula C40H48N4O5S and a molecular weight of 696.91 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-methylazetidine-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-methylazetidine-3-carboxylic acid
PubChem CID	123898068
Molecular Formula	C40H48N4O5S
Molecular Weight	696.91 g/mol
Exact Mass	696.33
IUPAC Name	1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid
SMILES	CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C)(C(=O)O)C4)cc3)nc2)cc1
InChI	InChI=1S/C40H48N4O5S/c1-6-7-8-9-10-21-49-31-17-15-28(16-18-31)30-23-41-35(42-24-30)29-13-11-27(12-14-29)22-32(37(46)44-25-40(5,26-44)38(47)48)43-36(45)33-19-20-34(50-33)39(2,3)4/h11-20,23-24,32H,6-10,21-22,25-26H2,1-5H3,(H,43,45)(H,47,48)
InChIKey	YNNMNMOLCRASQH-UHFFFAOYSA-N
XLogP	7.79
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	696.91
LogP ≤ 5	7.79
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-methylazetidine-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-methylazetidine-3-carboxylic acid (CID 123898068) is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-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-methylazetidine-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-methylazetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(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]-3-methylazetidine-3-carboxylic acid?

The InChIKey is YNNMNMOLCRASQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O5S/c1-6-7-8-9-10-21-49-31-17-15-28(16-18-31)30-23-41-35(42-24-30)29-13-11-27(12-14-29)22-32(37(46)44-25-40(5,26-44)38(47)48)43-36(45)33-19-20-34(50-33)39(2,3)4/h11-20,23-24,32H,6-10,21-22,25-26H2,1-5H3,(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-methylazetidine-3-carboxylic acid?

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 696.91 g/mol, XLogP of 7.79, 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-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 123898068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).