4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide

C33H50N4O4 — CID 69412110

About 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide

4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide (PubChem CID 69412110) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide.

Molecular Properties

• Compound Name: 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide
• PubChem CID: 69412110
• Molecular Formula: C33H50N4O4
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.38
• IUPAC Name: 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide
• SMILES: CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NC3CCCCC3)cc1)CC2
• InChI: InChI=1S/C33H50N4O4/c1-2-3-20-37-30(39)28(23-32(41)16-8-5-9-17-32)35-31(40)33(37)18-21-36(22-19-33)24-25-12-14-26(15-13-25)29(38)34-27-10-6-4-7-11-27/h12-15,27-28,41H,2-11,16-24H2,1H3,(H,34,38)(H,35,40)/t28-/m1/s1
• InChIKey: JLXTXYOVJFYSBE-MUUNZHRXSA-N
• XLogP: 4.30
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide?

The IUPAC name of 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide (CID 69412110) is 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide.

What is the SMILES notation for 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide?

The canonical SMILES for 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NC3CCCCC3)cc1)CC2.

What is the InChIKey of 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide?

The InChIKey is JLXTXYOVJFYSBE-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-2-3-20-37-30(39)28(23-32(41)16-8-5-9-17-32)35-31(40)33(37)18-21-36(22-19-33)24-25-12-14-26(15-13-25)29(38)34-27-10-6-4-7-11-27/h12-15,27-28,41H,2-11,16-24H2,1H3,(H,34,38)(H,35,40)/t28-/m1/s1.

What are the key properties of 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide?

4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide has a molecular weight of 566.79 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 69412110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).