[2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate

C39H68N4O10 — CID 129161165

About [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate

[2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate (PubChem CID 129161165) has the molecular formula C39H68N4O10 and a molecular weight of 752.99 g/mol. Its IUPAC name is [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate
• PubChem CID: 129161165
• Molecular Formula: C39H68N4O10
• Molecular Weight: 752.99 g/mol
• Exact Mass: 752.49
• IUPAC Name: [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate
• SMILES: C=C1COC(CNCC2(C)CC(NC(=O)OCC(CO)CC(CO)COC(=O)NC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)CC(C)(C)C2)O1
• InChI: InChI=1S/C39H68N4O10/c1-26-18-48-32(52-26)14-40-24-38(7)12-30(10-36(3,4)22-38)42-34(46)50-20-28(16-44)9-29(17-45)21-51-35(47)43-31-11-37(5,6)23-39(8,13-31)25-41-15-33-49-19-27(2)53-33/h28-33,40-41,44-45H,1-2,9-25H2,3-8H3,(H,42,46)(H,43,47)
• InChIKey: SMZUEUSGACHBNI-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 178.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.99
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?

The IUPAC name of [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate (CID 129161165) is [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate.

What is the SMILES notation for [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?

The canonical SMILES for [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate is C=C1COC(CNCC2(C)CC(NC(=O)OCC(CO)CC(CO)COC(=O)NC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)CC(C)(C)C2)O1.

What is the InChIKey of [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?

The InChIKey is SMZUEUSGACHBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N4O10/c1-26-18-48-32(52-26)14-40-24-38(7)12-30(10-36(3,4)22-38)42-34(46)50-20-28(16-44)9-29(17-45)21-51-35(47)43-31-11-37(5,6)23-39(8,13-31)25-41-15-33-49-19-27(2)53-33/h28-33,40-41,44-45H,1-2,9-25H2,3-8H3,(H,42,46)(H,43,47).

What are the key properties of [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?

[2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate has a molecular weight of 752.99 g/mol, XLogP of 4.17, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-bis(hydroxymethyl)-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamoyloxy]pentyl] N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 129161165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).