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

C37H64N4O10 — CID 118611708

IUPAC[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate
SMILESC=C1COC(CNCC2(C)CC(OC(=O)NCC(O)CC(O)CNC(=O)OC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)CC(C)(C)C2)O1
InChIInChI=1S/C37H64N4O10/c1-24-18-46-30(48-24)16-38-22-36(7)12-28(10-34(3,4)20-36)50-32(44)40-14-26(42)9-27(43)15-41-33(45)51-29-11-35(5,6)21-37(8,13-29)23-39-17-31-47-19-25(2)49-31/h26-31,38-39,42-43H,1-2,9-23H2,3-8H3,(H,40,44)(H,41,45)
InChIKeySSKRAGQQUKUDAR-UHFFFAOYSA-N
MW724.94 g/mol
LogP3.67
Rot. Bonds16

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

[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate (PubChem CID 118611708) has the molecular formula C37H64N4O10 and a molecular weight of 724.94 g/mol. Its IUPAC name is [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate.

Molecular Properties

Compound Name[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate
PubChem CID118611708
Molecular FormulaC37H64N4O10
Molecular Weight724.94 g/mol
Exact Mass724.46
IUPAC Name[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate
SMILESC=C1COC(CNCC2(C)CC(OC(=O)NCC(O)CC(O)CNC(=O)OC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)CC(C)(C)C2)O1
InChIInChI=1S/C37H64N4O10/c1-24-18-46-30(48-24)16-38-22-36(7)12-28(10-34(3,4)20-36)50-32(44)40-14-26(42)9-27(43)15-41-33(45)51-29-11-35(5,6)21-37(8,13-29)23-39-17-31-47-19-25(2)49-31/h26-31,38-39,42-43H,1-2,9-23H2,3-8H3,(H,40,44)(H,41,45)
InChIKeySSKRAGQQUKUDAR-UHFFFAOYSA-N
XLogP3.67
TPSA178.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.94
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate with MolForge

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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-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate?
The IUPAC name of [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate (CID 118611708) is [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate.
What is the SMILES notation for [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate?
The canonical SMILES for [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate is C=C1COC(CNCC2(C)CC(OC(=O)NCC(O)CC(O)CNC(=O)OC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)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-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate?
The InChIKey is SSKRAGQQUKUDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N4O10/c1-24-18-46-30(48-24)16-38-22-36(7)12-28(10-34(3,4)20-36)50-32(44)40-14-26(42)9-27(43)15-41-33(45)51-29-11-35(5,6)21-37(8,13-29)23-39-17-31-47-19-25(2)49-31/h26-31,38-39,42-43H,1-2,9-23H2,3-8H3,(H,40,44)(H,41,45).
What are the key properties of [3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate?
[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl] N-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate has a molecular weight of 724.94 g/mol, XLogP of 3.67, 16 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-[2,4-dihydroxy-5-[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]pentyl]carbamate is sourced from PubChem (CID 118611708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).