[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate

C36H62N2O8 — CID 67794522

IUPAC[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(OC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)CC1
InChIInChI=1S/C36H62N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(41)38-26-23-31(24-27-38)46-33(42)22-25-37-35(43)34(45-30(3)40)36(4,5)28-44-29(2)39/h13-14,31,34H,6-12,15-28H2,1-5H3,(H,37,43)/b14-13-
InChIKeyHXNYOKZVNLUKEH-YPKPFQOOSA-N
MW650.90 g/mol
LogP6.59
Rot. Bonds24

About [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate

[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate (PubChem CID 67794522) has the molecular formula C36H62N2O8 and a molecular weight of 650.90 g/mol. Its IUPAC name is [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
PubChem CID67794522
Molecular FormulaC36H62N2O8
Molecular Weight650.90 g/mol
Exact Mass650.45
IUPAC Name[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(OC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)CC1
InChIInChI=1S/C36H62N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(41)38-26-23-31(24-27-38)46-33(42)22-25-37-35(43)34(45-30(3)40)36(4,5)28-44-29(2)39/h13-14,31,34H,6-12,15-28H2,1-5H3,(H,37,43)/b14-13-
InChIKeyHXNYOKZVNLUKEH-YPKPFQOOSA-N
XLogP6.59
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
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'}

Analyze [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate with MolForge

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Related Compounds

[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67795052
[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate
CID 67795143
[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
3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate
CID 154093740
(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
CID 67916220
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate?
The IUPAC name of [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate (CID 67794522) is [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate.
What is the SMILES notation for [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate?
The canonical SMILES for [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(OC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)CC1.
What is the InChIKey of [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate?
The InChIKey is HXNYOKZVNLUKEH-YPKPFQOOSA-N. The full InChI is InChI=1S/C36H62N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(41)38-26-23-31(24-27-38)46-33(42)22-25-37-35(43)34(45-30(3)40)36(4,5)28-44-29(2)39/h13-14,31,34H,6-12,15-28H2,1-5H3,(H,37,43)/b14-13-.
What are the key properties of [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate?
[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate has a molecular weight of 650.90 g/mol, XLogP of 6.59, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate is sourced from PubChem (CID 67794522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).