cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide

C35H50N4O4 — CID 168945864

About cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide

cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 168945864) has the molecular formula C35H50N4O4 and a molecular weight of 590.81 g/mol. Its IUPAC name is cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 168945864
• Molecular Formula: C35H50N4O4
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.38
• IUPAC Name: cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide
• SMILES: C1CCCCC1.CNC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(C)C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H38N4O4.C6H12/c1-19(2)27(35)26(25(21-12-7-5-8-13-21)22-14-9-6-10-15-22)32-29(37)23-16-11-17-33(23)24(34)18-31-28(36)20(3)30-4;1-2-4-6-5-3-1/h5-10,12-15,19-20,23,25-26,30H,11,16-18H2,1-4H3,(H,31,36)(H,32,37);1-6H2/t20?,23-,26?;/m0./s1
• InChIKey: ACYXDKBHQBUMGN-KYXGRURGSA-N
• XLogP: 4.58
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide (CID 168945864) is cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide is C1CCCCC1.CNC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(C)C)C(c1ccccc1)c1ccccc1.

What is the InChIKey of cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is ACYXDKBHQBUMGN-KYXGRURGSA-N. The full InChI is InChI=1S/C29H38N4O4.C6H12/c1-19(2)27(35)26(25(21-12-7-5-8-13-21)22-14-9-6-10-15-22)32-29(37)23-16-11-17-33(23)24(34)18-31-28(36)20(3)30-4;1-2-4-6-5-3-1/h5-10,12-15,19-20,23,25-26,30H,11,16-18H2,1-4H3,(H,31,36)(H,32,37);1-6H2/t20?,23-,26?;/m0./s1.

What are the key properties of cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide?

cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 590.81 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 168945864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).