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

C42H54N4O4S — CID 122642360

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

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 122642360) has the molecular formula C42H54N4O4S and a molecular weight of 710.99 g/mol. Its IUPAC name is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]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-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 122642360
• Molecular Formula: C42H54N4O4S
• Molecular Weight: 710.99 g/mol
• Exact Mass: 710.39
• IUPAC Name: 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CC(C)CC1CCC(C2CC=C(c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
• InChI: InChI=1S/C42H54N4O4S/c1-26(2)20-27-6-10-29(11-7-27)30-14-16-31(17-15-30)33-22-43-38(44-23-33)32-12-8-28(9-13-32)21-35(40(48)46-24-34(25-46)41(49)50)45-39(47)36-18-19-37(51-36)42(3,4)5/h8-9,12-13,16,18-19,22-23,26-27,29-30,34-35H,6-7,10-11,14-15,17,20-21,24-25H2,1-5H3,(H,45,47)(H,49,50)
• InChIKey: VWLHJISLSKOCQU-UHFFFAOYSA-N
• XLogP: 8.42
• 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	710.99
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]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-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 122642360) is 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]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-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]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-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC(C)CC1CCC(C2CC=C(c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.

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

The InChIKey is VWLHJISLSKOCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O4S/c1-26(2)20-27-6-10-29(11-7-27)30-14-16-31(17-15-30)33-22-43-38(44-23-33)32-12-8-28(9-13-32)21-35(40(48)46-24-34(25-46)41(49)50)45-39(47)36-18-19-37(51-36)42(3,4)5/h8-9,12-13,16,18-19,22-23,26-27,29-30,34-35H,6-7,10-11,14-15,17,20-21,24-25H2,1-5H3,(H,45,47)(H,49,50).

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

1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 710.99 g/mol, XLogP of 8.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122642360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).