1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C40H51N5O4 — CID 145099212

About 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 145099212) has the molecular formula C40H51N5O4 and a molecular weight of 665.88 g/mol. Its IUPAC name is 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 145099212
• Molecular Formula: C40H51N5O4
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.39
• IUPAC Name: 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CCCC1CCC(C2CCN(c3cnc(-c4ccc(CC(NC(=O)c5ccc(CC)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
• InChI: InChI=1S/C40H51N5O4/c1-3-5-28-8-12-30(13-9-28)31-18-20-44(21-19-31)35-23-41-37(42-24-35)32-14-10-29(11-15-32)22-36(39(47)45-25-34(26-45)40(48)49)43-38(46)33-16-6-27(4-2)7-17-33/h6-7,10-11,14-17,23-24,28,30-31,34,36H,3-5,8-9,12-13,18-22,25-26H2,1-2H3,(H,43,46)(H,48,49)
• InChIKey: VYHFSZUKVLKSCG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 145099212) is 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCCC1CCC(C2CCN(c3cnc(-c4ccc(CC(NC(=O)c5ccc(CC)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.

What is the InChIKey of 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is VYHFSZUKVLKSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O4/c1-3-5-28-8-12-30(13-9-28)31-18-20-44(21-19-31)35-23-41-37(42-24-35)32-14-10-29(11-15-32)22-36(39(47)45-25-34(26-45)40(48)49)43-38(46)33-16-6-27(4-2)7-17-33/h6-7,10-11,14-17,23-24,28,30-31,34,36H,3-5,8-9,12-13,18-22,25-26H2,1-2H3,(H,43,46)(H,48,49).

What are the key properties of 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 665.88 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 145099212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).