[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate

C51H96N2O9 — CID 177227039

IUPAC[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate
SMILESCCCCCCCCCCOC(CCCC(=O)OCC(COC(C)=O)N(CCCN1CCCC1)C(=O)CCC(=O)OC(CCC)CCCCCC)OCCCCCCCCCC
InChIInChI=1S/C51H96N2O9/c1-6-10-13-16-18-20-22-27-41-58-51(59-42-28-23-21-19-17-14-11-7-2)34-29-33-49(56)61-44-46(43-60-45(5)54)53(40-30-39-52-37-25-26-38-52)48(55)35-36-50(57)62-47(31-9-4)32-24-15-12-8-3/h46-47,51H,6-44H2,1-5H3
InChIKeyCZHULCMHJCHRRL-UHFFFAOYSA-N
MW881.33 g/mol
LogP12.05
Rot. Bonds44

About [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate

[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate (PubChem CID 177227039) has the molecular formula C51H96N2O9 and a molecular weight of 881.33 g/mol. Its IUPAC name is [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate
PubChem CID177227039
Molecular FormulaC51H96N2O9
Molecular Weight881.33 g/mol
Exact Mass880.71
IUPAC Name[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate
SMILESCCCCCCCCCCOC(CCCC(=O)OCC(COC(C)=O)N(CCCN1CCCC1)C(=O)CCC(=O)OC(CCC)CCCCCC)OCCCCCCCCCC
InChIInChI=1S/C51H96N2O9/c1-6-10-13-16-18-20-22-27-41-58-51(59-42-28-23-21-19-17-14-11-7-2)34-29-33-49(56)61-44-46(43-60-45(5)54)53(40-30-39-52-37-25-26-38-52)48(55)35-36-50(57)62-47(31-9-4)32-24-15-12-8-3/h46-47,51H,6-44H2,1-5H3
InChIKeyCZHULCMHJCHRRL-UHFFFAOYSA-N
XLogP12.05
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.33
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate 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

[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227040
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-diheptoxyhexanoyloxy)propyl] (Z)-octadec-9-enoate
CID 177227154
10-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(10-decan-4-yloxy-10-oxodecanoyl)oxypropyl] decanedioate
CID 170657171
8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate
CID 176802565
1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[4-(dimethylamino)butyl]amino]-3-(10-octan-3-yloxy-10-oxodecanoyl)oxypropyl] 10-O-octan-3-yl decanedioate
CID 176802541
[4-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 176802568
[4-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[5-(dimethylamino)pentyl]amino]-3-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 176802532
2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate
CID 154993819
2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
CID 171640456
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate?
The IUPAC name of [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate (CID 177227039) is [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate.
What is the SMILES notation for [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate?
The canonical SMILES for [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate is CCCCCCCCCCOC(CCCC(=O)OCC(COC(C)=O)N(CCCN1CCCC1)C(=O)CCC(=O)OC(CCC)CCCCCC)OCCCCCCCCCC.
What is the InChIKey of [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate?
The InChIKey is CZHULCMHJCHRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H96N2O9/c1-6-10-13-16-18-20-22-27-41-58-51(59-42-28-23-21-19-17-14-11-7-2)34-29-33-49(56)61-44-46(43-60-45(5)54)53(40-30-39-52-37-25-26-38-52)48(55)35-36-50(57)62-47(31-9-4)32-24-15-12-8-3/h46-47,51H,6-44H2,1-5H3.
What are the key properties of [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate?
[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate has a molecular weight of 881.33 g/mol, XLogP of 12.05, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate is sourced from PubChem (CID 177227039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).