[4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate

C68H122N8O16 — CID 118611702

IUPAC[4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESC=C1COC(CNCC2(C)CC(OC(=O)NCC(CO)CC(CO)C(NC(=O)OC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)C(CO)(COC(=O)NC3CC(C)(C)CC(C)(CN)C3)CC(CO)COC(=O)NC3CC(C)(C)CC(C)(CN)C3)CC(C)(C)C2)O1
InChIInChI=1S/C68H122N8O16/c1-44-31-85-53(89-44)26-71-40-66(13)23-51(21-62(7,8)36-66)91-56(81)73-25-46(28-77)15-48(30-79)55(76-59(84)92-52-22-63(9,10)37-67(14,24-52)41-72-27-54-86-32-45(2)90-54)68(42-80,43-88-58(83)75-50-18-61(5,6)35-65(12,20-50)39-70)16-47(29-78)33-87-57(82)74-49-17-60(3,4)34-64(11,19-49)38-69/h46-55,71-72,77-80H,1-2,15-43,69-70H2,3-14H3,(H,73,81)(H,74,82)(H,75,83)(H,76,84)
InChIKeyGAASSLFRWQDNTI-UHFFFAOYSA-N
MW1307.76 g/mol
LogP7.05
Rot. Bonds31

About [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate

[4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 118611702) has the molecular formula C68H122N8O16 and a molecular weight of 1307.76 g/mol. Its IUPAC name is [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name[4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID118611702
Molecular FormulaC68H122N8O16
Molecular Weight1307.76 g/mol
Exact Mass1306.90
IUPAC Name[4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESC=C1COC(CNCC2(C)CC(OC(=O)NCC(CO)CC(CO)C(NC(=O)OC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)C(CO)(COC(=O)NC3CC(C)(C)CC(C)(CN)C3)CC(CO)COC(=O)NC3CC(C)(C)CC(C)(CN)C3)CC(C)(C)C2)O1
InChIInChI=1S/C68H122N8O16/c1-44-31-85-53(89-44)26-71-40-66(13)23-51(21-62(7,8)36-66)91-56(81)73-25-46(28-77)15-48(30-79)55(76-59(84)92-52-22-63(9,10)37-67(14,24-52)41-72-27-54-86-32-45(2)90-54)68(42-80,43-88-58(83)75-50-18-61(5,6)35-65(12,20-50)39-70)16-47(29-78)33-87-57(82)74-49-17-60(3,4)34-64(11,19-49)38-69/h46-55,71-72,77-80H,1-2,15-43,69-70H2,3-14H3,(H,73,81)(H,74,82)(H,75,83)(H,76,84)
InChIKeyGAASSLFRWQDNTI-UHFFFAOYSA-N
XLogP7.05
TPSA347.26 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.76
LogP ≤ 57.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate (CID 118611702) is [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate is C=C1COC(CNCC2(C)CC(OC(=O)NCC(CO)CC(CO)C(NC(=O)OC3CC(C)(C)CC(C)(CNCC4OCC(=C)O4)C3)C(CO)(COC(=O)NC3CC(C)(C)CC(C)(CN)C3)CC(CO)COC(=O)NC3CC(C)(C)CC(C)(CN)C3)CC(C)(C)C2)O1.
What is the InChIKey of [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is GAASSLFRWQDNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H122N8O16/c1-44-31-85-53(89-44)26-71-40-66(13)23-51(21-62(7,8)36-66)91-56(81)73-25-46(28-77)15-48(30-79)55(76-59(84)92-52-22-63(9,10)37-67(14,24-52)41-72-27-54-86-32-45(2)90-54)68(42-80,43-88-58(83)75-50-18-61(5,6)35-65(12,20-50)39-70)16-47(29-78)33-87-57(82)74-49-17-60(3,4)34-64(11,19-49)38-69/h46-55,71-72,77-80H,1-2,15-43,69-70H2,3-14H3,(H,73,81)(H,74,82)(H,75,83)(H,76,84).
What are the key properties of [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
[4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 1307.76 g/mol, XLogP of 7.05, 31 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-2,4,6,8-tetrakis(hydroxymethyl)-5,9-bis[[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]oxycarbonylamino]nonyl] N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 118611702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).