ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate

C24H43N3O5S2 — CID 143867101

IUPACethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate
SMILESC=CC=CC(/N=C\C)SSCCC=O.CC.CNCCCCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C12H22N2O4.C10H15NOS2.C2H6/c1-13-9-5-3-4-8-12(17)18-14(2)11(16)7-6-10-15;1-3-5-7-10(11-4-2)14-13-9-6-8-12;1-2/h10,13H,3-9H2,1-2H3;3-5,7-8,10H,1,6,9H2,2H3;1-2H3/b;7-5?,11-4-;
InChIKeyRYSHQBVCJJGDJN-BUKUFYDKSA-N
MW517.76 g/mol
LogP4.80
Rot. Bonds17

About ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate

ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate (PubChem CID 143867101) has the molecular formula C24H43N3O5S2 and a molecular weight of 517.76 g/mol. Its IUPAC name is ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate.

Molecular Properties

Compound Nameethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate
PubChem CID143867101
Molecular FormulaC24H43N3O5S2
Molecular Weight517.76 g/mol
Exact Mass517.26
IUPAC Nameethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate
SMILESC=CC=CC(/N=C\C)SSCCC=O.CC.CNCCCCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C12H22N2O4.C10H15NOS2.C2H6/c1-13-9-5-3-4-8-12(17)18-14(2)11(16)7-6-10-15;1-3-5-7-10(11-4-2)14-13-9-6-8-12;1-2/h10,13H,3-9H2,1-2H3;3-5,7-8,10H,1,6,9H2,2H3;1-2H3/b;7-5?,11-4-;
InChIKeyRYSHQBVCJJGDJN-BUKUFYDKSA-N
XLogP4.80
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.76
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[methyl(4-oxobutanoyl)amino] 5-(methylamino)-5-oxopentanoate
CID 167132145
[methyl(4-oxobutanoyl)amino] 4-(dimethylamino)butanoate
CID 178100525
2-methylpropyl 6-(methylamino)hexanoate
CID 135294168
1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
CID 126540985
[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate
CID 162740365
N-hydroperoxy-N-methyl-4-oxobutanamide
CID 172627097
2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
CID 138528935
methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate
CID 168894509
ethane;8-(methylamino)octanal
CID 164864481
ethane;9-(methylamino)nonanal
CID 164864319
[butanoyl(formyl)amino] 4-(methylamino)butanoate
CID 155461543
N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
CID 177324861

Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate?
The IUPAC name of ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate (CID 143867101) is ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate.
What is the SMILES notation for ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate?
The canonical SMILES for ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate is C=CC=CC(/N=C\C)SSCCC=O.CC.CNCCCCCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate?
The InChIKey is RYSHQBVCJJGDJN-BUKUFYDKSA-N. The full InChI is InChI=1S/C12H22N2O4.C10H15NOS2.C2H6/c1-13-9-5-3-4-8-12(17)18-14(2)11(16)7-6-10-15;1-3-5-7-10(11-4-2)14-13-9-6-8-12;1-2/h10,13H,3-9H2,1-2H3;3-5,7-8,10H,1,6,9H2,2H3;1-2H3/b;7-5?,11-4-;.
What are the key properties of ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate?
ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate has a molecular weight of 517.76 g/mol, XLogP of 4.80, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[1-[(Z)-ethylideneamino]penta-2,4-dienyldisulfanyl]propanal;[methyl(4-oxobutanoyl)amino] 6-(methylamino)hexanoate is sourced from PubChem (CID 143867101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).