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

C74H138N2O4 — CID 123155855

IUPAC2-butyl-N-[(1S,2S)-2-[7-[2-[8-[(1S,2S)-2-(3-butyl-2-oxononyl)cyclohexyl]-7-oxooctyl]-4,5-dioctylcyclohexyl]heptanoylamino]cyclohexyl]octanamide
SMILESCCCCCCCCC1CC(CCCCCCC(=O)C[C@@H]2CCCC[C@H]2CC(=O)C(CCCC)CCCCCC)C(CCCCCCC(=O)N[C@H]2CCCC[C@@H]2NC(=O)C(CCCC)CCCCCC)CC1CCCCCCCC
InChIInChI=1S/C74H138N2O4/c1-7-13-19-23-25-33-47-63-57-65(49-35-27-29-37-53-69(77)59-67-51-39-40-52-68(67)60-72(78)61(43-17-11-5)45-31-21-15-9-3)66(58-64(63)48-34-26-24-20-14-8-2)50-36-28-30-38-56-73(79)75-70-54-41-42-55-71(70)76-74(80)62(44-18-12-6)46-32-22-16-10-4/h61-68,70-71H,7-60H2,1-6H3,(H,75,79)(H,76,80)/t61?,62?,63?,64?,65?,66?,67-,68-,70-,71-/m0/s1
InChIKeyFLGDVWRMTNGINM-YUFRGFFMSA-N
MW1119.93 g/mol
LogP22.25
Rot. Bonds52

About 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

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 (PubChem CID 123155855) has the molecular formula C74H138N2O4 and a molecular weight of 1119.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-butyl-N-[(1S,2S)-2-[7-[2-[8-[(1S,2S)-2-(3-butyl-2-oxononyl)cyclohexyl]-7-oxooctyl]-4,5-dioctylcyclohexyl]heptanoylamino]cyclohexyl]octanamide
PubChem CID123155855
Molecular FormulaC74H138N2O4
Molecular Weight1119.93 g/mol
Exact Mass1119.07
IUPAC Name2-butyl-N-[(1S,2S)-2-[7-[2-[8-[(1S,2S)-2-(3-butyl-2-oxononyl)cyclohexyl]-7-oxooctyl]-4,5-dioctylcyclohexyl]heptanoylamino]cyclohexyl]octanamide
SMILESCCCCCCCCC1CC(CCCCCCC(=O)C[C@@H]2CCCC[C@H]2CC(=O)C(CCCC)CCCCCC)C(CCCCCCC(=O)N[C@H]2CCCC[C@@H]2NC(=O)C(CCCC)CCCCCC)CC1CCCCCCCC
InChIInChI=1S/C74H138N2O4/c1-7-13-19-23-25-33-47-63-57-65(49-35-27-29-37-53-69(77)59-67-51-39-40-52-68(67)60-72(78)61(43-17-11-5)45-31-21-15-9-3)66(58-64(63)48-34-26-24-20-14-8-2)50-36-28-30-38-56-73(79)75-70-54-41-42-55-71(70)76-74(80)62(44-18-12-6)46-32-22-16-10-4/h61-68,70-71H,7-60H2,1-6H3,(H,75,79)(H,76,80)/t61?,62?,63?,64?,65?,66?,67-,68-,70-,71-/m0/s1
InChIKeyFLGDVWRMTNGINM-YUFRGFFMSA-N
XLogP22.25
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.93
LogP ≤ 522.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide
CID 88941525
2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide
CID 122377021
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
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-[(1R,2R)-2-aminocyclohexyl]decanamide
CID 103805740
N-[(1R,2R)-2-aminocyclohexyl]nonanamide
CID 103805764
N-[(1R,2R)-2-acetamidocyclohexyl]dodecanamide
CID 158939000
12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide
CID 159064476
10-[(1R,2S)-2-hexylcyclopropyl]decanamide
CID 90478669
N-[2-(hydroxymethyl)cyclopentyl]nonanamide
CID 103774038
N-[2-(chloromethyl)cyclopentyl]nonanamide
CID 114179441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1CC(CCCCCCC(=O)C[C@@H]2CCCC[C@H]2CC(=O)C(CCCC)CCCCCC)C(CCCCCCC(=O)N[C@H]2CCCC[C@@H]2NC(=O)C(CCCC)CCCCCC)CC1CCCCCCCC.
What is the InChIKey of 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?
The InChIKey is FLGDVWRMTNGINM-YUFRGFFMSA-N. The full InChI is InChI=1S/C74H138N2O4/c1-7-13-19-23-25-33-47-63-57-65(49-35-27-29-37-53-69(77)59-67-51-39-40-52-68(67)60-72(78)61(43-17-11-5)45-31-21-15-9-3)66(58-64(63)48-34-26-24-20-14-8-2)50-36-28-30-38-56-73(79)75-70-54-41-42-55-71(70)76-74(80)62(44-18-12-6)46-32-22-16-10-4/h61-68,70-71H,7-60H2,1-6H3,(H,75,79)(H,76,80)/t61?,62?,63?,64?,65?,66?,67-,68-,70-,71-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1119.93 g/mol, XLogP of 22.25, 52 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123155855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).