2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

C46H82N4O5 — CID 176872447

IUPAC2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C46H82N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(51)54-37-35-50(46(53)43(47)39-42-40-48-41-49-42)36-38-55-45(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-41,43H,3-16,21-39,47H2,1-2H3,(H,48,49)/b19-17-,20-18-
InChIKeySSBCUQDHOVQQJD-CLFAGFIQSA-N
MW771.19 g/mol
LogP11.27
Rot. Bonds39

About 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 176872447) has the molecular formula C46H82N4O5 and a molecular weight of 771.19 g/mol. Its IUPAC name is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
PubChem CID176872447
Molecular FormulaC46H82N4O5
Molecular Weight771.19 g/mol
Exact Mass770.63
IUPAC Name2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C46H82N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(51)54-37-35-50(46(53)43(47)39-42-40-48-41-49-42)36-38-55-45(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-41,43H,3-16,21-39,47H2,1-2H3,(H,48,49)/b19-17-,20-18-
InChIKeySSBCUQDHOVQQJD-CLFAGFIQSA-N
XLogP11.27
TPSA127.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.19
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride
CID 87147374
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
octyl 3-(1H-imidazol-5-yl)propanoate
CID 25133716
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086951
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (CID 176872447) is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)C(N)Cc1cnc[nH]1.
What is the InChIKey of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is SSBCUQDHOVQQJD-CLFAGFIQSA-N. The full InChI is InChI=1S/C46H82N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(51)54-37-35-50(46(53)43(47)39-42-40-48-41-49-42)36-38-55-45(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-41,43H,3-16,21-39,47H2,1-2H3,(H,48,49)/b19-17-,20-18-.
What are the key properties of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 771.19 g/mol, XLogP of 11.27, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 176872447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).