N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide

C28H48N8O3 — CID 69416564

About N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide

N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide (PubChem CID 69416564) has the molecular formula C28H48N8O3 and a molecular weight of 544.75 g/mol. Its IUPAC name is N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide.

Molecular Properties

• Compound Name: N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide
• PubChem CID: 69416564
• Molecular Formula: C28H48N8O3
• Molecular Weight: 544.75 g/mol
• Exact Mass: 544.38
• IUPAC Name: N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide
• SMILES: CN1CCC(C#N)(NC(=O)C(CC(C)(C)C)NC(CC(C)(C)C(N)=O)C(=O)NC2(C#N)CCN(C)CC2)CC1
• InChI: InChI=1S/C28H48N8O3/c1-25(2,3)16-20(22(37)33-27(18-29)8-12-35(6)13-9-27)32-21(17-26(4,5)24(31)39)23(38)34-28(19-30)10-14-36(7)15-11-28/h20-21,32H,8-17H2,1-7H3,(H2,31,39)(H,33,37)(H,34,38)
• InChIKey: KVTAQMPPTCXNDA-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 167.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide?

The IUPAC name of N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide (CID 69416564) is N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide.

What is the SMILES notation for N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide?

The canonical SMILES for N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide is CN1CCC(C#N)(NC(=O)C(CC(C)(C)C)NC(CC(C)(C)C(N)=O)C(=O)NC2(C#N)CCN(C)CC2)CC1.

What is the InChIKey of N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide?

The InChIKey is KVTAQMPPTCXNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N8O3/c1-25(2,3)16-20(22(37)33-27(18-29)8-12-35(6)13-9-27)32-21(17-26(4,5)24(31)39)23(38)34-28(19-30)10-14-36(7)15-11-28/h20-21,32H,8-17H2,1-7H3,(H2,31,39)(H,33,37)(H,34,38).

What are the key properties of N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide?

N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide has a molecular weight of 544.75 g/mol, XLogP of 0.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-cyano-1-methylpiperidin-4-yl)-4-[[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2,2-dimethylpentanediamide is sourced from PubChem (CID 69416564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).