N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide

C60H114N2O4 — CID 88941525

IUPACN-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide
SMILESCCCCCCCCC1CC(CCCCCCC=O)C(CCCCCCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)CC1CCCCCCCC
InChIInChI=1S/C60H114N2O4/c1-4-7-10-13-20-28-39-52-50-54(41-30-22-19-27-38-49-63)55(51-53(52)40-29-21-14-11-8-5-2)42-31-25-26-35-48-60(66)62-58-46-37-36-45-57(58)61-59(65)47-34-24-18-16-15-17-23-33-44-56(64)43-32-12-9-6-3/h49,52-58,64H,4-48,50-51H2,1-3H3,(H,61,65)(H,62,66)/t52?,53?,54?,55?,56?,57-,58-/m1/s1
InChIKeyKCLIRZSSLRMSDH-NRUMOGCBSA-N
MW927.58 g/mol
LogP17.40
Rot. Bonds46

About N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide

N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide (PubChem CID 88941525) has the molecular formula C60H114N2O4 and a molecular weight of 927.58 g/mol. Its IUPAC name is N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide
PubChem CID88941525
Molecular FormulaC60H114N2O4
Molecular Weight927.58 g/mol
Exact Mass926.88
IUPAC NameN-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide
SMILESCCCCCCCCC1CC(CCCCCCC=O)C(CCCCCCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)CC1CCCCCCCC
InChIInChI=1S/C60H114N2O4/c1-4-7-10-13-20-28-39-52-50-54(41-30-22-19-27-38-49-63)55(51-53(52)40-29-21-14-11-8-5-2)42-31-25-26-35-48-60(66)62-58-46-37-36-45-57(58)61-59(65)47-34-24-18-16-15-17-23-33-44-56(64)43-32-12-9-6-3/h49,52-58,64H,4-48,50-51H2,1-3H3,(H,61,65)(H,62,66)/t52?,53?,54?,55?,56?,57-,58-/m1/s1
InChIKeyKCLIRZSSLRMSDH-NRUMOGCBSA-N
XLogP17.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.58
LogP ≤ 517.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide
CID 58184284
N-[(1S,2S)-2-[8-[4,5-dioctyl-2-[7-oxo-7-[[(1S,2R)-2-(9,10,16-trihydroxyhexadecanoylamino)cyclohexyl]amino]heptyl]cyclohexyl]-2-oxooctyl]cyclohexyl]-9,10-dihydroxyheptadecanamide;12-hydroxy-N-[(1S,2S)-2-[8-[2-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-4,5-dioctylcyclohexyl]-2-oxooctyl]cyclohexyl]octadecanamide;methane;N-[(1S,2S)-2-[8-[2-[7-[[(1S,2R)-2-(octadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-4,5-dioctylcyclohexyl]-2-oxooctyl]cyclohexyl]octadecanamide
CID 160858674
12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide
CID 159064476
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
2-butyl-N-[(1S,2S)-2-[7-[2-[8-[(1S,2S)-2-(3-butyl-2-oxononyl)cyclohexyl]-7-oxooctyl]-4,5-dioctylcyclohexyl]heptanoylamino]cyclohexyl]octanamide
CID 123155855
13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
CID 11295341
2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide
CID 122377021
4-hydroxy-5-(2-undecylcyclopropyl)pentanal
CID 173330405
N-[(1R,2R)-2-acetamidocyclohexyl]dodecanamide
CID 158939000
N-[(1R,2R)-2-aminocyclohexyl]nonanamide
CID 103805764
N-[(1R,2R)-2-aminocyclohexyl]decanamide
CID 103805740
N-[13-(2-hexylcyclopropyl)-4-hydroxytridecan-3-yl]hexadecanamide
CID 58241411

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide?
The IUPAC name of N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide (CID 88941525) is N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide.
What is the SMILES notation for N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide?
The canonical SMILES for N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide is CCCCCCCCC1CC(CCCCCCC=O)C(CCCCCCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)CCCCCCCCCCC(O)CCCCCC)CC1CCCCCCCC.
What is the InChIKey of N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide?
The InChIKey is KCLIRZSSLRMSDH-NRUMOGCBSA-N. The full InChI is InChI=1S/C60H114N2O4/c1-4-7-10-13-20-28-39-52-50-54(41-30-22-19-27-38-49-63)55(51-53(52)40-29-21-14-11-8-5-2)42-31-25-26-35-48-60(66)62-58-46-37-36-45-57(58)61-59(65)47-34-24-18-16-15-17-23-33-44-56(64)43-32-12-9-6-3/h49,52-58,64H,4-48,50-51H2,1-3H3,(H,61,65)(H,62,66)/t52?,53?,54?,55?,56?,57-,58-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide?
N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide has a molecular weight of 927.58 g/mol, XLogP of 17.40, 46 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide is sourced from PubChem (CID 88941525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).