(2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide

C33H40N8O3 — CID 10210729

About (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide

(2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide (PubChem CID 10210729) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
• PubChem CID: 10210729
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccccc3)CCN2C(=O)CC2CCN(C(N)=O)CC2)cc1
• InChI: InChI=1S/C33H40N8O3/c34-19-26-6-8-28(9-7-26)22-40-24-36-20-29(40)10-13-37-32(43)30-23-38(21-27-4-2-1-3-5-27)16-17-41(30)31(42)18-25-11-14-39(15-12-25)33(35)44/h1-9,20,24-25,30H,10-18,21-23H2,(H2,35,44)(H,37,43)/t30-/m1/s1
• InChIKey: ZWPBCTPNHFUKQW-SSEXGKCCSA-N
• XLogP: 2.36
• TPSA: 140.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?

The IUPAC name of (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide (CID 10210729) is (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccccc3)CCN2C(=O)CC2CCN(C(N)=O)CC2)cc1.

What is the InChIKey of (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?

The InChIKey is ZWPBCTPNHFUKQW-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H40N8O3/c34-19-26-6-8-28(9-7-26)22-40-24-36-20-29(40)10-13-37-32(43)30-23-38(21-27-4-2-1-3-5-27)16-17-41(30)31(42)18-25-11-14-39(15-12-25)33(35)44/h1-9,20,24-25,30H,10-18,21-23H2,(H2,35,44)(H,37,43)/t30-/m1/s1.

What are the key properties of (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide?

(2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide has a molecular weight of 596.74 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 10210729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).