2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C60H106N4O10 — CID 167041424

IUPAC2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCCCOCCOCCC
InChIInChI=1S/C60H106N4O10/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-58(68)73-50-46-64(47-51-74-59(69)41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)57(67)43-42-56(66)63-55(39-36-37-44-61-54(4)65)60(70)62-45-38-49-72-53-52-71-48-7-3/h14-17,20-23,55H,5-13,18-19,24-53H2,1-4H3,(H,61,65)(H,62,70)(H,63,66)/b16-14-,17-15-,22-20-,23-21-/t55-/m0/s1
InChIKeyDUWNXXOPWSFVFM-AOHBPZOUSA-N
MW1043.53 g/mol
LogP12.05
Rot. Bonds53

About 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 167041424) has the molecular formula C60H106N4O10 and a molecular weight of 1043.53 g/mol. Its IUPAC name is 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID167041424
Molecular FormulaC60H106N4O10
Molecular Weight1043.53 g/mol
Exact Mass1042.79
IUPAC Name2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCCCOCCOCCC
InChIInChI=1S/C60H106N4O10/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-58(68)73-50-46-64(47-51-74-59(69)41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)57(67)43-42-56(66)63-55(39-36-37-44-61-54(4)65)60(70)62-45-38-49-72-53-52-71-48-7-3/h14-17,20-23,55H,5-13,18-19,24-53H2,1-4H3,(H,61,65)(H,62,70)(H,63,66)/b16-14-,17-15-,22-20-,23-21-/t55-/m0/s1
InChIKeyDUWNXXOPWSFVFM-AOHBPZOUSA-N
XLogP12.05
TPSA178.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.53
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 167561842
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754179
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754198
2-[[(4S)-5-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]-4-[[4-[3-[2-[2-[2-[2-[3-[[4-[[5-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]-1-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-5-oxopentanoyl]-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164754184
2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 167637021
[(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate
CID 167579410
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 167041398
(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide
CID 58668171
2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate
CID 10197443
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
CID 59866760

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 167041424) is 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCCCOCCOCCC.
What is the InChIKey of 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DUWNXXOPWSFVFM-AOHBPZOUSA-N. The full InChI is InChI=1S/C60H106N4O10/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-58(68)73-50-46-64(47-51-74-59(69)41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)57(67)43-42-56(66)63-55(39-36-37-44-61-54(4)65)60(70)62-45-38-49-72-53-52-71-48-7-3/h14-17,20-23,55H,5-13,18-19,24-53H2,1-4H3,(H,61,65)(H,62,70)(H,63,66)/b16-14-,17-15-,22-20-,23-21-/t55-/m0/s1.
What are the key properties of 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1043.53 g/mol, XLogP of 12.05, 53 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 167041424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).