2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide

C31H39N5O4 — CID 163946176

About 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide

2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide (PubChem CID 163946176) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
• PubChem CID: 163946176
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
• SMILES: CC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(=O)N2CCC(c3ccccc3)CC2)cn1
• InChI: InChI=1S/C31H39N5O4/c1-31(2,3)30(39)33-26(21-40-20-23-10-6-4-7-11-23)29(38)34-27-18-35(22-32-27)19-28(37)36-16-14-25(15-17-36)24-12-8-5-9-13-24/h4-13,18,22,25-26H,14-17,19-21H2,1-3H3,(H,33,39)(H,34,38)/t26-/m1/s1
• InChIKey: RVGYCNJFTYDELF-AREMUKBSSA-N
• XLogP: 3.98
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide (CID 163946176) is 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide.

What is the SMILES notation for 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide?

The canonical SMILES for 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide is CC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(=O)N2CCC(c3ccccc3)CC2)cn1.

What is the InChIKey of 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide?

The InChIKey is RVGYCNJFTYDELF-AREMUKBSSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-31(2,3)30(39)33-26(21-40-20-23-10-6-4-7-11-23)29(38)34-27-18-35(22-32-27)19-28(37)36-16-14-25(15-17-36)24-12-8-5-9-13-24/h4-13,18,22,25-26H,14-17,19-21H2,1-3H3,(H,33,39)(H,34,38)/t26-/m1/s1.

What are the key properties of 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide?

2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide has a molecular weight of 545.68 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide is sourced from PubChem (CID 163946176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).