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

C38H42N4O5S — CID 123237498

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

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 123237498) has the molecular formula C38H42N4O5S and a molecular weight of 666.84 g/mol. Its IUPAC name is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 123237498
• Molecular Formula: C38H42N4O5S
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.29
• IUPAC Name: 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(OCC5CCCC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
• InChI: InChI=1S/C38H42N4O5S/c1-38(2,3)33-17-16-32(48-33)35(43)41-31(36(44)42-21-29(22-42)37(45)46)18-24-8-10-27(11-9-24)34-39-19-28(20-40-34)26-12-14-30(15-13-26)47-23-25-6-4-5-7-25/h8-17,19-20,25,29,31H,4-7,18,21-23H2,1-3H3,(H,41,43)(H,45,46)
• InChIKey: VRHCRSKXCOGAFP-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 123237498) is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(OCC5CCCC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.

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

The InChIKey is VRHCRSKXCOGAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O5S/c1-38(2,3)33-17-16-32(48-33)35(43)41-31(36(44)42-21-29(22-42)37(45)46)18-24-8-10-27(11-9-24)34-39-19-28(20-40-34)26-12-14-30(15-13-26)47-23-25-6-4-5-7-25/h8-17,19-20,25,29,31H,4-7,18,21-23H2,1-3H3,(H,41,43)(H,45,46).

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

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 666.84 g/mol, XLogP of 6.62, 11 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-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 123237498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).