[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate

C45H82N2O5 — CID 166667849

IUPAC[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)NC(=O)CN(C)CC
InChIInChI=1S/C45H82N2O5/c1-7-11-30-40(5)37-44(49)51-35-28-24-20-16-14-18-22-26-33-42(46-43(48)39-47(6)10-4)34-27-23-19-15-17-21-25-29-36-52-45(50)38-41(31-12-8-2)32-13-9-3/h31,40-42H,2,7,9-11,13-30,32-39H2,1,3-6H3,(H,46,48)
InChIKeyMFCUKNSPGKXOGK-UHFFFAOYSA-N
MW731.16 g/mol
LogP11.44
Rot. Bonds37

About [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate

[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate (PubChem CID 166667849) has the molecular formula C45H82N2O5 and a molecular weight of 731.16 g/mol. Its IUPAC name is [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate.

Molecular Properties

Compound Name[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
PubChem CID166667849
Molecular FormulaC45H82N2O5
Molecular Weight731.16 g/mol
Exact Mass730.62
IUPAC Name[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)NC(=O)CN(C)CC
InChIInChI=1S/C45H82N2O5/c1-7-11-30-40(5)37-44(49)51-35-28-24-20-16-14-18-22-26-33-42(46-43(48)39-47(6)10-4)34-27-23-19-15-17-21-25-29-36-52-45(50)38-41(31-12-8-2)32-13-9-3/h31,40-42H,2,7,9-11,13-30,32-39H2,1,3-6H3,(H,46,48)
InChIKeyMFCUKNSPGKXOGK-UHFFFAOYSA-N
XLogP11.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.16
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate with MolForge

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Related Compounds

methyl (Z)-12-[[(2S)-2-amino-4-methylpentanoyl]amino]octadec-9-enoate
CID 14655919
methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate
CID 134156866
l-Alanine, N-(cyclohexylcarbonyl)-, undec-10-enyl ester
CID 6420549
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
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
Bis(3-pentyloctyl) 10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]nonadecanedioate
CID 89625441
[10-[[2-[Ethyl(methyl)amino]acetyl]amino]-19-(3-pentyloctanoyloxy)nonadecyl] 3-pentyloctanoate
CID 89625442
Bis(3-pentyloctyl) 10-[(2-pyrrolidin-1-ylacetyl)amino]nonadecanedioate
CID 89625453
Bis(3-pentyloctyl) 10-[[2-(dimethylamino)acetyl]amino]nonadecanedioate
CID 89625454

Frequently Asked Questions

What is the IUPAC name of [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate?
The IUPAC name of [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate (CID 166667849) is [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate.
What is the SMILES notation for [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate?
The canonical SMILES for [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate is C=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)NC(=O)CN(C)CC.
What is the InChIKey of [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate?
The InChIKey is MFCUKNSPGKXOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N2O5/c1-7-11-30-40(5)37-44(49)51-35-28-24-20-16-14-18-22-26-33-42(46-43(48)39-47(6)10-4)34-27-23-19-15-17-21-25-29-36-52-45(50)38-41(31-12-8-2)32-13-9-3/h31,40-42H,2,7,9-11,13-30,32-39H2,1,3-6H3,(H,46,48).
What are the key properties of [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate?
[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate has a molecular weight of 731.16 g/mol, XLogP of 11.44, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate is sourced from PubChem (CID 166667849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).