4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen

C31H36N2O5 — CID 161400233

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen (PubChem CID 161400233) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen
• PubChem CID: 161400233
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N[C@H](CO)C(C)(C)C)cc1.[H][H]
• InChI: InChI=1S/C31H34N2O5.H2/c1-19-5-11-23(32-29(36)31(13-14-31)22-10-12-25-26(15-22)38-18-37-25)16-24(19)20-6-8-21(9-7-20)28(35)33-27(17-34)30(2,3)4;/h5-12,15-16,27,34H,13-14,17-18H2,1-4H3,(H,32,36)(H,33,35);1H/t27-;/m1./s1
• InChIKey: VUDHWGCMTYXTMA-HZPIKELBSA-N
• XLogP: 5.44
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen?

The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen (CID 161400233) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen.

What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen?

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

What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen?

The InChIKey is VUDHWGCMTYXTMA-HZPIKELBSA-N. The full InChI is InChI=1S/C31H34N2O5.H2/c1-19-5-11-23(32-29(36)31(13-14-31)22-10-12-25-26(15-22)38-18-37-25)16-24(19)20-6-8-21(9-7-20)28(35)33-27(17-34)30(2,3)4;/h5-12,15-16,27,34H,13-14,17-18H2,1-4H3,(H,32,36)(H,33,35);1H/t27-;/m1./s1.

What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen?

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen has a molecular weight of 516.64 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 161400233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).