(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide

C56H110N4O3S2 — CID 89228660

IUPAC(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(CSSCC(N)C(=O)NCCCCCCCCCCCCCCCC)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H110N4O3S2/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-54(61)60-53(56(63)59-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)51-65-64-50-52(57)55(62)58-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,52-53H,4-24,26-27,29-51,57H2,1-3H3,(H,58,62)(H,59,63)(H,60,61)/b28-25+
InChIKeyCSSBLYMBJLALLS-AZPGRJICSA-N
MW951.65 g/mol
LogP16.41
Rot. Bonds53

About (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide

(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide (PubChem CID 89228660) has the molecular formula C56H110N4O3S2 and a molecular weight of 951.65 g/mol. Its IUPAC name is (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide
PubChem CID89228660
Molecular FormulaC56H110N4O3S2
Molecular Weight951.65 g/mol
Exact Mass950.80
IUPAC Name(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(CSSCC(N)C(=O)NCCCCCCCCCCCCCCCC)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H110N4O3S2/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-54(61)60-53(56(63)59-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)51-65-64-50-52(57)55(62)58-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,52-53H,4-24,26-27,29-51,57H2,1-3H3,(H,58,62)(H,59,63)(H,60,61)/b28-25+
InChIKeyCSSBLYMBJLALLS-AZPGRJICSA-N
XLogP16.41
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.65
LogP ≤ 516.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
CID 59866760
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 129089614
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 87750469
2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25258988
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide (CID 89228660) is (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(CSSCC(N)C(=O)NCCCCCCCCCCCCCCCC)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide?
The InChIKey is CSSBLYMBJLALLS-AZPGRJICSA-N. The full InChI is InChI=1S/C56H110N4O3S2/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-54(61)60-53(56(63)59-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)51-65-64-50-52(57)55(62)58-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,52-53H,4-24,26-27,29-51,57H2,1-3H3,(H,58,62)(H,59,63)(H,60,61)/b28-25+.
What are the key properties of (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide?
(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide has a molecular weight of 951.65 g/mol, XLogP of 16.41, 53 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide is sourced from PubChem (CID 89228660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).