N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide

C33H64N2O2S — CID 102143506

IUPACN-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)NC(CCS)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64N2O2S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-29-34-33(37)31(28-30-38)35-32(36)27-25-23-21-12-10-8-6-4-2/h4,31,38H,2-3,5-30H2,1H3,(H,34,37)(H,35,36)
InChIKeyVCKKJJAWSDIZDS-UHFFFAOYSA-N
MW552.95 g/mol
LogP9.48
Rot. Bonds30

About N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide

N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide (PubChem CID 102143506) has the molecular formula C33H64N2O2S and a molecular weight of 552.95 g/mol. Its IUPAC name is N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide.

Molecular Properties

Compound NameN-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide
PubChem CID102143506
Molecular FormulaC33H64N2O2S
Molecular Weight552.95 g/mol
Exact Mass552.47
IUPAC NameN-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)NC(CCS)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64N2O2S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-29-34-33(37)31(28-30-38)35-32(36)27-25-23-21-12-10-8-6-4-2/h4,31,38H,2-3,5-30H2,1H3,(H,34,37)(H,35,36)
InChIKeyVCKKJJAWSDIZDS-UHFFFAOYSA-N
XLogP9.48
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
CID 59866760
(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium
CID 71591888
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004

Frequently Asked Questions

What is the IUPAC name of N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide?
The IUPAC name of N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide (CID 102143506) is N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide.
What is the SMILES notation for N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide?
The canonical SMILES for N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide is C=CCCCCCCCCC(=O)NC(CCS)C(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide?
The InChIKey is VCKKJJAWSDIZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N2O2S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-29-34-33(37)31(28-30-38)35-32(36)27-25-23-21-12-10-8-6-4-2/h4,31,38H,2-3,5-30H2,1H3,(H,34,37)(H,35,36).
What are the key properties of N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide?
N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide has a molecular weight of 552.95 g/mol, XLogP of 9.48, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide is sourced from PubChem (CID 102143506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).