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

C41H41FN4O4S — CID 121406557

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

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406557) has the molecular formula C41H41FN4O4S and a molecular weight of 704.87 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 121406557
• Molecular Formula: C41H41FN4O4S
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.28
• IUPAC Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1
• InChI: InChI=1S/C41H41FN4O4S/c1-5-6-25-7-11-27(12-8-25)29-15-16-32(33(42)20-29)30-21-43-37(44-22-30)28-13-9-26(10-14-28)19-34(39(48)46-23-31(24-46)40(49)50)45-38(47)35-17-18-36(51-35)41(2,3)4/h7-18,20-22,31,34H,5-6,19,23-24H2,1-4H3,(H,45,47)(H,49,50)/t34-/m0/s1
• InChIKey: BMJPUOPPGHECDQ-UMSFTDKQSA-N
• XLogP: 7.81
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406557) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1.

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

The InChIKey is BMJPUOPPGHECDQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H41FN4O4S/c1-5-6-25-7-11-27(12-8-25)29-15-16-32(33(42)20-29)30-21-43-37(44-22-30)28-13-9-26(10-14-28)19-34(39(48)46-23-31(24-46)40(49)50)45-38(47)35-17-18-36(51-35)41(2,3)4/h7-18,20-22,31,34H,5-6,19,23-24H2,1-4H3,(H,45,47)(H,49,50)/t34-/m0/s1.

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

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 704.87 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).