[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate

C36H62N2O8 — CID 67795052

IUPAC[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1COC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O
InChIInChI=1S/C36H62N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(41)38-26-21-22-31(38)27-44-33(42)24-25-37-35(43)34(46-30(3)40)36(4,5)28-45-29(2)39/h13-14,31,34H,6-12,15-28H2,1-5H3,(H,37,43)/t31-,34?/m0/s1
InChIKeySKEOCWLCLLCIIK-PTYUOYDSSA-N
MW650.90 g/mol
LogP6.59
Rot. Bonds25

About [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate

[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate (PubChem CID 67795052) has the molecular formula C36H62N2O8 and a molecular weight of 650.90 g/mol. Its IUPAC name is [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
PubChem CID67795052
Molecular FormulaC36H62N2O8
Molecular Weight650.90 g/mol
Exact Mass650.45
IUPAC Name[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1COC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O
InChIInChI=1S/C36H62N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(41)38-26-21-22-31(38)27-44-33(42)24-25-37-35(43)34(46-30(3)40)36(4,5)28-45-29(2)39/h13-14,31,34H,6-12,15-28H2,1-5H3,(H,37,43)/t31-,34?/m0/s1
InChIKeySKEOCWLCLLCIIK-PTYUOYDSSA-N
XLogP6.59
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67794522
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate
CID 67795557
(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide
CID 67795636
[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate
CID 54101696
3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
CID 54403873
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
CID 174212754
(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
CID 67916220
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate?
The IUPAC name of [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate (CID 67795052) is [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate.
What is the SMILES notation for [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate?
The canonical SMILES for [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate is CCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1COC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O.
What is the InChIKey of [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate?
The InChIKey is SKEOCWLCLLCIIK-PTYUOYDSSA-N. The full InChI is InChI=1S/C36H62N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(41)38-26-21-22-31(38)27-44-33(42)24-25-37-35(43)34(46-30(3)40)36(4,5)28-45-29(2)39/h13-14,31,34H,6-12,15-28H2,1-5H3,(H,37,43)/t31-,34?/m0/s1.
What are the key properties of [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate?
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate has a molecular weight of 650.90 g/mol, XLogP of 6.59, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate is sourced from PubChem (CID 67795052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).