dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate

C53H97NO5 — CID 101013792

IUPACdioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H97NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-58-51(56)36-35-49(54-50(55)45-53-42-46-39-47(43-53)41-48(40-46)44-53)52(57)59-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-49H,3-45H2,1-2H3,(H,54,55)/t46?,47?,48?,49-,53?/m0/s1
InChIKeyOBFRUYQKOCCMOC-RLJKIRSUSA-N
MW828.36 g/mol
LogP15.47
Rot. Bonds41

About dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate

dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate (PubChem CID 101013792) has the molecular formula C53H97NO5 and a molecular weight of 828.36 g/mol. Its IUPAC name is dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate
PubChem CID101013792
Molecular FormulaC53H97NO5
Molecular Weight828.36 g/mol
Exact Mass827.74
IUPAC Namedioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H97NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-58-51(56)36-35-49(54-50(55)45-53-42-46-39-47(43-53)41-48(40-46)44-53)52(57)59-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-49H,3-45H2,1-2H3,(H,54,55)/t46?,47?,48?,49-,53?/m0/s1
InChIKeyOBFRUYQKOCCMOC-RLJKIRSUSA-N
XLogP15.47
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.36
LogP ≤ 515.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 11955893
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609
dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate
CID 87103755
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519

Frequently Asked Questions

What is the IUPAC name of dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate?
The IUPAC name of dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate (CID 101013792) is dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate.
What is the SMILES notation for dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate?
The canonical SMILES for dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate?
The InChIKey is OBFRUYQKOCCMOC-RLJKIRSUSA-N. The full InChI is InChI=1S/C53H97NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-58-51(56)36-35-49(54-50(55)45-53-42-46-39-47(43-53)41-48(40-46)44-53)52(57)59-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-49H,3-45H2,1-2H3,(H,54,55)/t46?,47?,48?,49-,53?/m0/s1.
What are the key properties of dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate?
dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate has a molecular weight of 828.36 g/mol, XLogP of 15.47, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate is sourced from PubChem (CID 101013792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).