[4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C58H96N4O8 — CID 118122001

IUPAC[4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)NC1CCC(CC2CCC(NC(=O)OCC3CCC(COC(=O)NC4CCC(CC5CCC(NC(=O)OC(C)(C=C)CCC=C(C)C)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C58H96N4O8/c1-9-57(7,35-11-13-41(3)4)69-55(65)61-51-31-23-45(24-32-51)37-43-19-27-49(28-20-43)59-53(63)67-39-47-15-17-48(18-16-47)40-68-54(64)60-50-29-21-44(22-30-50)38-46-25-33-52(34-26-46)62-56(66)70-58(8,10-2)36-12-14-42(5)6/h9-10,13-14,43-52H,1-2,11-12,15-40H2,3-8H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)
InChIKeyHQTDJZNQVOBMNW-UHFFFAOYSA-N
MW977.43 g/mol
LogP14.10
Rot. Bonds22

About [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

[4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 118122001) has the molecular formula C58H96N4O8 and a molecular weight of 977.43 g/mol. Its IUPAC name is [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID118122001
Molecular FormulaC58H96N4O8
Molecular Weight977.43 g/mol
Exact Mass976.72
IUPAC Name[4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)NC1CCC(CC2CCC(NC(=O)OCC3CCC(COC(=O)NC4CCC(CC5CCC(NC(=O)OC(C)(C=C)CCC=C(C)C)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C58H96N4O8/c1-9-57(7,35-11-13-41(3)4)69-55(65)61-51-31-23-45(24-32-51)37-43-19-27-49(28-20-43)59-53(63)67-39-47-15-17-48(18-16-47)40-68-54(64)60-50-29-21-44(22-30-50)38-46-25-33-52(34-26-46)62-56(66)70-58(8,10-2)36-12-14-42(5)6/h9-10,13-14,43-52H,1-2,11-12,15-40H2,3-8H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)
InChIKeyHQTDJZNQVOBMNW-UHFFFAOYSA-N
XLogP14.10
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.43
LogP ≤ 514.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 118122001) is [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is C=CC(C)(CCC=C(C)C)OC(=O)NC1CCC(CC2CCC(NC(=O)OCC3CCC(COC(=O)NC4CCC(CC5CCC(NC(=O)OC(C)(C=C)CCC=C(C)C)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is HQTDJZNQVOBMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H96N4O8/c1-9-57(7,35-11-13-41(3)4)69-55(65)61-51-31-23-45(24-32-51)37-43-19-27-49(28-20-43)59-53(63)67-39-47-15-17-48(18-16-47)40-68-54(64)60-50-29-21-44(22-30-50)38-46-25-33-52(34-26-46)62-56(66)70-58(8,10-2)36-12-14-42(5)6/h9-10,13-14,43-52H,1-2,11-12,15-40H2,3-8H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66).
What are the key properties of [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
[4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 977.43 g/mol, XLogP of 14.10, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 118122001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).