didocosyl (2S)-2-(tetradecanoylamino)butanedioate

C62H121NO5 — CID 141249623

IUPACdidocosyl (2S)-2-(tetradecanoylamino)butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H121NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-56-67-61(65)58-59(63-60(64)55-52-49-46-43-40-21-18-15-12-9-6-3)62(66)68-57-54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3,(H,63,64)/t59-/m0/s1
InChIKeyAUKFRRBLROXLOE-MNPYLUJASA-N
MW960.65 g/mol
LogP20.29
Rot. Bonds58

About didocosyl (2S)-2-(tetradecanoylamino)butanedioate

didocosyl (2S)-2-(tetradecanoylamino)butanedioate (PubChem CID 141249623) has the molecular formula C62H121NO5 and a molecular weight of 960.65 g/mol. Its IUPAC name is didocosyl (2S)-2-(tetradecanoylamino)butanedioate.

Molecular Properties

Compound Namedidocosyl (2S)-2-(tetradecanoylamino)butanedioate
PubChem CID141249623
Molecular FormulaC62H121NO5
Molecular Weight960.65 g/mol
Exact Mass959.92
IUPAC Namedidocosyl (2S)-2-(tetradecanoylamino)butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H121NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-56-67-61(65)58-59(63-60(64)55-52-49-46-43-40-21-18-15-12-9-6-3)62(66)68-57-54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3,(H,63,64)/t59-/m0/s1
InChIKeyAUKFRRBLROXLOE-MNPYLUJASA-N
XLogP20.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds58
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.65
LogP ≤ 520.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze didocosyl (2S)-2-(tetradecanoylamino)butanedioate 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

4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319

Frequently Asked Questions

What is the IUPAC name of didocosyl (2S)-2-(tetradecanoylamino)butanedioate?
The IUPAC name of didocosyl (2S)-2-(tetradecanoylamino)butanedioate (CID 141249623) is didocosyl (2S)-2-(tetradecanoylamino)butanedioate.
What is the SMILES notation for didocosyl (2S)-2-(tetradecanoylamino)butanedioate?
The canonical SMILES for didocosyl (2S)-2-(tetradecanoylamino)butanedioate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of didocosyl (2S)-2-(tetradecanoylamino)butanedioate?
The InChIKey is AUKFRRBLROXLOE-MNPYLUJASA-N. The full InChI is InChI=1S/C62H121NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-56-67-61(65)58-59(63-60(64)55-52-49-46-43-40-21-18-15-12-9-6-3)62(66)68-57-54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3,(H,63,64)/t59-/m0/s1.
What are the key properties of didocosyl (2S)-2-(tetradecanoylamino)butanedioate?
didocosyl (2S)-2-(tetradecanoylamino)butanedioate has a molecular weight of 960.65 g/mol, XLogP of 20.29, 58 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didocosyl (2S)-2-(tetradecanoylamino)butanedioate is sourced from PubChem (CID 141249623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).