3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid

C77H144N4O12 — CID 166484662

IUPAC3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCC(C)OC(=O)CCCCCN(CCCCCCNC(=O)C1CC(C(=O)O)CC(C(=O)NCCCCCCN(CCCCCC(=O)OC(C)CCCCCC)CCCCCC(=O)OC(C)CCCCCC)C1)CCCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C77H144N4O12/c1-9-13-17-29-45-64(5)90-71(82)49-33-25-41-57-80(58-42-26-34-50-72(83)91-65(6)46-30-18-14-10-2)55-39-23-21-37-53-78-75(86)68-61-69(63-70(62-68)77(88)89)76(87)79-54-38-22-24-40-56-81(59-43-27-35-51-73(84)92-66(7)47-31-19-15-11-3)60-44-28-36-52-74(85)93-67(8)48-32-20-16-12-4/h64-70H,9-63H2,1-8H3,(H,78,86)(H,79,87)(H,88,89)
InChIKeyUMVZWGNPXGJAFR-UHFFFAOYSA-N
MW1318.01 g/mol
LogP17.91
Rot. Bonds65

About 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid

3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 166484662) has the molecular formula C77H144N4O12 and a molecular weight of 1318.01 g/mol. Its IUPAC name is 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID166484662
Molecular FormulaC77H144N4O12
Molecular Weight1318.01 g/mol
Exact Mass1317.08
IUPAC Name3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCC(C)OC(=O)CCCCCN(CCCCCCNC(=O)C1CC(C(=O)O)CC(C(=O)NCCCCCCN(CCCCCC(=O)OC(C)CCCCCC)CCCCCC(=O)OC(C)CCCCCC)C1)CCCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C77H144N4O12/c1-9-13-17-29-45-64(5)90-71(82)49-33-25-41-57-80(58-42-26-34-50-72(83)91-65(6)46-30-18-14-10-2)55-39-23-21-37-53-78-75(86)68-61-69(63-70(62-68)77(88)89)76(87)79-54-38-22-24-40-56-81(59-43-27-35-51-73(84)92-66(7)47-31-19-15-11-3)60-44-28-36-52-74(85)93-67(8)48-32-20-16-12-4/h64-70H,9-63H2,1-8H3,(H,78,86)(H,79,87)(H,88,89)
InChIKeyUMVZWGNPXGJAFR-UHFFFAOYSA-N
XLogP17.91
TPSA207.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds65
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.01
LogP ≤ 517.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid (CID 166484662) is 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid is CCCCCCC(C)OC(=O)CCCCCN(CCCCCCNC(=O)C1CC(C(=O)O)CC(C(=O)NCCCCCCN(CCCCCC(=O)OC(C)CCCCCC)CCCCCC(=O)OC(C)CCCCCC)C1)CCCCCC(=O)OC(C)CCCCCC.
What is the InChIKey of 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UMVZWGNPXGJAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H144N4O12/c1-9-13-17-29-45-64(5)90-71(82)49-33-25-41-57-80(58-42-26-34-50-72(83)91-65(6)46-30-18-14-10-2)55-39-23-21-37-53-78-75(86)68-61-69(63-70(62-68)77(88)89)76(87)79-54-38-22-24-40-56-81(59-43-27-35-51-73(84)92-66(7)47-31-19-15-11-3)60-44-28-36-52-74(85)93-67(8)48-32-20-16-12-4/h64-70H,9-63H2,1-8H3,(H,78,86)(H,79,87)(H,88,89).
What are the key properties of 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid?
3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 1318.01 g/mol, XLogP of 17.91, 65 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[6-[bis(6-octan-2-yloxy-6-oxohexyl)amino]hexylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166484662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).