[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

C45H76N4O10 — CID 118611695

About [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 118611695) has the molecular formula C45H76N4O10 and a molecular weight of 833.12 g/mol. Its IUPAC name is [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
• PubChem CID: 118611695
• Molecular Formula: C45H76N4O10
• Molecular Weight: 833.12 g/mol
• Exact Mass: 832.56
• IUPAC Name: [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
• SMILES: C=C1COC(CNCC2(C)CC(OC(=O)NC3CC(CC4CCC(O)C(NC(=O)OC5CC(C)(C)CC(C)(CNCC6OCC(=C)O6)C5)C4)CCC3O)CC(C)(C)C2)O1
• InChI: InChI=1S/C45H76N4O10/c1-28-22-54-38(56-28)20-46-26-44(7)18-32(16-42(3,4)24-44)58-40(52)48-34-14-30(9-11-36(34)50)13-31-10-12-37(51)35(15-31)49-41(53)59-33-17-43(5,6)25-45(8,19-33)27-47-21-39-55-23-29(2)57-39/h30-39,46-47,50-51H,1-2,9-27H2,3-8H3,(H,48,52)(H,49,53)
• InChIKey: LJABGVBXYCJDOU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 178.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	833.12
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (CID 118611695) is [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.

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

The canonical SMILES for [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is C=C1COC(CNCC2(C)CC(OC(=O)NC3CC(CC4CCC(O)C(NC(=O)OC5CC(C)(C)CC(C)(CNCC6OCC(=C)O6)C5)C4)CCC3O)CC(C)(C)C2)O1.

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

The InChIKey is LJABGVBXYCJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H76N4O10/c1-28-22-54-38(56-28)20-46-26-44(7)18-32(16-42(3,4)24-44)58-40(52)48-34-14-30(9-11-36(34)50)13-31-10-12-37(51)35(15-31)49-41(53)59-33-17-43(5,6)25-45(8,19-33)27-47-21-39-55-23-29(2)57-39/h30-39,46-47,50-51H,1-2,9-27H2,3-8H3,(H,48,52)(H,49,53).

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

[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 833.12 g/mol, XLogP of 6.01, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2-hydroxy-5-[[4-hydroxy-3-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 118611695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).