4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen

C32H39NO5 — CID 160681157

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen (PubChem CID 160681157) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen
• PubChem CID: 160681157
• Molecular Formula: C32H39NO5
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.28
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N[C@@H](CO)CC(C)C)cc1.[H][H].[H][H]
• InChI: InChI=1S/C32H35NO5.2H2/c1-20(2)14-26(18-34)33-31(36)24-8-6-23(7-9-24)27-15-22(5-4-21(27)3)16-30(35)32(12-13-32)25-10-11-28-29(17-25)38-19-37-28;;/h4-11,15,17,20,26,34H,12-14,16,18-19H2,1-3H3,(H,33,36);2*1H/t26-;;/m1../s1
• InChIKey: RODUIYVVJZCPSQ-FBHGDYMESA-N
• XLogP: 5.86
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen?

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen (CID 160681157) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen.

What is the SMILES notation for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen?

The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N[C@@H](CO)CC(C)C)cc1.[H][H].[H][H].

What is the InChIKey of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen?

The InChIKey is RODUIYVVJZCPSQ-FBHGDYMESA-N. The full InChI is InChI=1S/C32H35NO5.2H2/c1-20(2)14-26(18-34)33-31(36)24-8-6-23(7-9-24)27-15-22(5-4-21(27)3)16-30(35)32(12-13-32)25-10-11-28-29(17-25)38-19-37-28;;/h4-11,15,17,20,26,34H,12-14,16,18-19H2,1-3H3,(H,33,36);2*1H/t26-;;/m1../s1.

What are the key properties of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen?

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen has a molecular weight of 517.67 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 160681157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).