bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

C60H116N2O5S — CID 174286493

IUPACbis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCS[C@@H](C)CCCCC
InChIInChI=1S/C60H116N2O5S/c1-7-12-17-28-40-55(38-15-10-4)52-66-59(64)44-32-25-21-19-23-30-42-57(62(50-36-49-61-47-34-35-48-61)58(63)46-51-68-54(6)37-27-14-9-3)43-31-24-20-22-26-33-45-60(65)67-53-56(39-16-11-5)41-29-18-13-8-2/h54-57H,7-53H2,1-6H3/t54-,55?,56?,57?/m0/s1
InChIKeyYKAWQCHGIAWVHA-KZHQTPDNSA-N
MW977.66 g/mol
LogP17.64
Rot. Bonds51

About bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (PubChem CID 174286493) has the molecular formula C60H116N2O5S and a molecular weight of 977.66 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
PubChem CID174286493
Molecular FormulaC60H116N2O5S
Molecular Weight977.66 g/mol
Exact Mass976.86
IUPAC Namebis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCS[C@@H](C)CCCCC
InChIInChI=1S/C60H116N2O5S/c1-7-12-17-28-40-55(38-15-10-4)52-66-59(64)44-32-25-21-19-23-30-42-57(62(50-36-49-61-47-34-35-48-61)58(63)46-51-68-54(6)37-27-14-9-3)43-31-24-20-22-26-33-45-60(65)67-53-56(39-16-11-5)41-29-18-13-8-2/h54-57H,7-53H2,1-6H3/t54-,55?,56?,57?/m0/s1
InChIKeyYKAWQCHGIAWVHA-KZHQTPDNSA-N
XLogP17.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.66
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate with MolForge

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Related Compounds

1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
CID 171640456
2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate
CID 154993819
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (CID 174286493) is bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCS[C@@H](C)CCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The InChIKey is YKAWQCHGIAWVHA-KZHQTPDNSA-N. The full InChI is InChI=1S/C60H116N2O5S/c1-7-12-17-28-40-55(38-15-10-4)52-66-59(64)44-32-25-21-19-23-30-42-57(62(50-36-49-61-47-34-35-48-61)58(63)46-51-68-54(6)37-27-14-9-3)43-31-24-20-22-26-33-45-60(65)67-53-56(39-16-11-5)41-29-18-13-8-2/h54-57H,7-53H2,1-6H3/t54-,55?,56?,57?/m0/s1.
What are the key properties of bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate has a molecular weight of 977.66 g/mol, XLogP of 17.64, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is sourced from PubChem (CID 174286493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).