2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate

C48H92N2O4 — CID 171640456

IUPAC2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
SMILESCCCCCCCCC(=O)N(CCCN1CCCC1)C(CCCCCCCCC=O)CCCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C48H92N2O4/c1-4-7-10-12-21-27-37-47(52)50(42-32-41-49-39-29-30-40-49)46(36-26-20-16-14-18-23-31-43-51)35-25-19-15-13-17-22-28-38-48(53)54-44-45(33-9-6-3)34-24-11-8-5-2/h43,45-46H,4-42,44H2,1-3H3
InChIKeyKALPPWZGMZLTDR-UHFFFAOYSA-N
MW761.27 g/mol
LogP13.57
Rot. Bonds41

About 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate

2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate (PubChem CID 171640456) has the molecular formula C48H92N2O4 and a molecular weight of 761.27 g/mol. Its IUPAC name is 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate.

Molecular Properties

Compound Name2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
PubChem CID171640456
Molecular FormulaC48H92N2O4
Molecular Weight761.27 g/mol
Exact Mass760.71
IUPAC Name2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
SMILESCCCCCCCCC(=O)N(CCCN1CCCC1)C(CCCCCCCCC=O)CCCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C48H92N2O4/c1-4-7-10-12-21-27-37-47(52)50(42-32-41-49-39-29-30-40-49)46(36-26-20-16-14-18-23-31-43-51)35-25-19-15-13-17-22-28-38-48(53)54-44-45(33-9-6-3)34-24-11-8-5-2/h43,45-46H,4-42,44H2,1-3H3
InChIKeyKALPPWZGMZLTDR-UHFFFAOYSA-N
XLogP13.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.27
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate 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

1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate
CID 154993819
bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 174286493
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889
8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate
CID 171658620

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate?
The IUPAC name of 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate (CID 171640456) is 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate.
What is the SMILES notation for 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate?
The canonical SMILES for 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate is CCCCCCCCC(=O)N(CCCN1CCCC1)C(CCCCCCCCC=O)CCCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate?
The InChIKey is KALPPWZGMZLTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92N2O4/c1-4-7-10-12-21-27-37-47(52)50(42-32-41-49-39-29-30-40-49)46(36-26-20-16-14-18-23-31-43-51)35-25-19-15-13-17-22-28-38-48(53)54-44-45(33-9-6-3)34-24-11-8-5-2/h43,45-46H,4-42,44H2,1-3H3.
What are the key properties of 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate?
2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate has a molecular weight of 761.27 g/mol, XLogP of 13.57, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate is sourced from PubChem (CID 171640456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).