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

C39H46N4O5S — CID 121406684

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

1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406684) has the molecular formula C39H46N4O5S and a molecular weight of 682.89 g/mol. Its IUPAC name is 1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 121406684
• Molecular Formula: C39H46N4O5S
• Molecular Weight: 682.89 g/mol
• Exact Mass: 682.32
• IUPAC Name: 1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C39H46N4O5S/c1-5-6-7-8-9-20-48-31-16-14-27(15-17-31)29-22-40-35(41-23-29)28-12-10-26(11-13-28)21-32(37(45)43-24-30(25-43)38(46)47)42-36(44)33-18-19-34(49-33)39(2,3)4/h10-19,22-23,30,32H,5-9,20-21,24-25H2,1-4H3,(H,42,44)(H,46,47)/t32-/m1/s1
• InChIKey: JNBDOLKJIRKUIW-JGCGQSQUSA-N
• XLogP: 7.40
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.89
LogP ≤ 5	7.40
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-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406684) is 1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.

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

The InChIKey is JNBDOLKJIRKUIW-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H46N4O5S/c1-5-6-7-8-9-20-48-31-16-14-27(15-17-31)29-22-40-35(41-23-29)28-12-10-26(11-13-28)21-32(37(45)43-24-30(25-43)38(46)47)42-36(44)33-18-19-34(49-33)39(2,3)4/h10-19,22-23,30,32H,5-9,20-21,24-25H2,1-4H3,(H,42,44)(H,46,47)/t32-/m1/s1.

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

1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 682.89 g/mol, XLogP of 7.40, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).