1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate

C46H82N2O5 — CID 166667769

IUPAC1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate
SMILESC=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN1CCCC1
InChIInChI=1S/C46H82N2O5/c1-5-8-27-41(4)34-38-52-45(50)32-23-19-15-11-13-17-21-30-43(47-44(49)40-48-36-25-26-37-48)31-22-18-14-12-16-20-24-33-46(51)53-39-35-42(28-9-6-2)29-10-7-3/h28,41-43H,2,5,7-8,10-27,29-40H2,1,3-4H3,(H,47,49)
InChIKeyUYGGSWCECAESEL-UHFFFAOYSA-N
MW743.17 g/mol
LogP11.58
Rot. Bonds36

About 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate

1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate (PubChem CID 166667769) has the molecular formula C46H82N2O5 and a molecular weight of 743.17 g/mol. Its IUPAC name is 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate.

Molecular Properties

Compound Name1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate
PubChem CID166667769
Molecular FormulaC46H82N2O5
Molecular Weight743.17 g/mol
Exact Mass742.62
IUPAC Name1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate
SMILESC=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN1CCCC1
InChIInChI=1S/C46H82N2O5/c1-5-8-27-41(4)34-38-52-45(50)32-23-19-15-11-13-17-21-30-43(47-44(49)40-48-36-25-26-37-48)31-22-18-14-12-16-20-24-33-46(51)53-39-35-42(28-9-6-2)29-10-7-3/h28,41-43H,2,5,7-8,10-27,29-40H2,1,3-4H3,(H,47,49)
InChIKeyUYGGSWCECAESEL-UHFFFAOYSA-N
XLogP11.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.17
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-methylnon-8-enoyl]-4-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 68184132
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
CID 71023507
methyl 2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate
CID 87489372
methyl (2R)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]propanoyl]amino]-4-methyloct-7-enoate
CID 87489374
Methyl 2-[2-[hept-6-enoyl(methyl)amino]propanoylamino]-4-methyloct-7-enoate
CID 87489376
[(4S)-1-[(2S)-2,6-diaminohexanoyl]-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 89530082
[(4S)-1-[(2S)-2,6-diaminohexanoyl]-4-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidin-3-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 89530120
[(3S,4S)-1-[(2S)-2,6-diaminohexanoyl]-4-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidin-3-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 89531610
[(3S,4S)-1-[(2S)-2,6-diaminohexanoyl]-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 89531618
[1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-3-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 89556356
Bis(5-methyl-2-propan-2-ylhexyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate
CID 89625400
Bis(5-methyl-2-propan-2-ylhexyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate
CID 89625407

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate?
The IUPAC name of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate (CID 166667769) is 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate.
What is the SMILES notation for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate?
The canonical SMILES for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate is C=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN1CCCC1.
What is the InChIKey of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate?
The InChIKey is UYGGSWCECAESEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82N2O5/c1-5-8-27-41(4)34-38-52-45(50)32-23-19-15-11-13-17-21-30-43(47-44(49)40-48-36-25-26-37-48)31-22-18-14-12-16-20-24-33-46(51)53-39-35-42(28-9-6-2)29-10-7-3/h28,41-43H,2,5,7-8,10-27,29-40H2,1,3-4H3,(H,47,49).
What are the key properties of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate?
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate has a molecular weight of 743.17 g/mol, XLogP of 11.58, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate is sourced from PubChem (CID 166667769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).