1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid

C₃₉H₄₈N₄O₃S — CID 154964702

About 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid

1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid (PubChem CID 154964702) has the molecular formula C₃₉H₄₈N₄O₃S and a molecular weight of 652.91 g/mol. Its IUPAC name is 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid
• PubChem CID: 154964702
• Molecular Formula: C₃₉H₄₈N₄O₃S
• Molecular Weight: 652.91 g/mol
• Exact Mass: 652.34
• IUPAC Name: 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)c1ccc(C(=O)N/C=C(\Cc2ccc(-c3ncc(C4=CCC(C5CCCCC5)CC4)cn3)cc2)CN2CC(C(=O)O)C2)s1
• InChI: InChI=1S/C39H48N4O3S/c1-39(2,3)35-18-17-34(47-35)37(44)42-20-27(23-43-24-33(25-43)38(45)46)19-26-9-11-31(12-10-26)36-40-21-32(22-41-36)30-15-13-29(14-16-30)28-7-5-4-6-8-28/h9-12,15,17-18,20-22,28-29,33H,4-8,13-14,16,19,23-25H2,1-3H3,(H,42,44)(H,45,46)/b27-20+
• InChIKey: YLECDWRIFCZXBN-NHFJDJAPSA-N
• XLogP: 8.14
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid (CID 154964702) is 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)N/C=C(\Cc2ccc(-c3ncc(C4=CCC(C5CCCCC5)CC4)cn3)cc2)CN2CC(C(=O)O)C2)s1.

What is the InChIKey of 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid?

The InChIKey is YLECDWRIFCZXBN-NHFJDJAPSA-N. The full InChI is InChI=1S/C39H48N4O3S/c1-39(2,3)35-18-17-34(47-35)37(44)42-20-27(23-43-24-33(25-43)38(45)46)19-26-9-11-31(12-10-26)36-40-21-32(22-41-36)30-15-13-29(14-16-30)28-7-5-4-6-8-28/h9-12,15,17-18,20-22,28-29,33H,4-8,13-14,16,19,23-25H2,1-3H3,(H,42,44)(H,45,46)/b27-20+.

What are the key properties of 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid?

1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid has a molecular weight of 652.91 g/mol, XLogP of 8.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[(5-tert-butylthiophene-2-carbonyl)amino]-2-[[4-[5-(4-cyclohexylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]prop-2-enyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 154964702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154964702 — identifiers, structure, computed properties (public domain)

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