1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid

C43H45N3O4S — CID 147588425

About 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid

1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid (PubChem CID 147588425) has the molecular formula C43H45N3O4S and a molecular weight of 699.92 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid
• PubChem CID: 147588425
• Molecular Formula: C43H45N3O4S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.31
• IUPAC Name: 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid
• SMILES: CCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)cc1
• InChI: InChI=1S/C43H45N3O4S/c1-5-6-7-28-8-12-30(13-9-28)31-16-18-32(19-17-31)35-24-44-40(45-25-35)33-14-10-29(11-15-33)22-34(41(48)46-26-36(27-46)42(49)50)23-37(47)38-20-21-39(51-38)43(2,3)4/h8-21,24-25,34,36H,5-7,22-23,26-27H2,1-4H3,(H,49,50)/t34-/m1/s1
• InChIKey: FXUODQQXZMXFMU-UUWRZZSWSA-N
• XLogP: 9.15
• TPSA: 100.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid (CID 147588425) is 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid is CCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)cc1.

What is the InChIKey of 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid?

The InChIKey is FXUODQQXZMXFMU-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H45N3O4S/c1-5-6-7-28-8-12-30(13-9-28)31-16-18-32(19-17-31)35-24-44-40(45-25-35)33-14-10-29(11-15-33)22-34(41(48)46-26-36(27-46)42(49)50)23-37(47)38-20-21-39(51-38)43(2,3)4/h8-21,24-25,34,36H,5-7,22-23,26-27H2,1-4H3,(H,49,50)/t34-/m1/s1.

What are the key properties of 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid?

1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid has a molecular weight of 699.92 g/mol, XLogP of 9.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 147588425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).