6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid

C18H27N3O6S2 — CID 158659408

IUPAC6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid
SMILESC/C=N/CC(=O)CCC(NC(=O)CSSCCCC(=O)/C=N/CC(C)=O)C(=O)O
InChIInChI=1S/C18H27N3O6S2/c1-3-19-10-15(24)6-7-16(18(26)27)21-17(25)12-29-28-8-4-5-14(23)11-20-9-13(2)22/h3,11,16H,4-10,12H2,1-2H3,(H,21,25)(H,26,27)/b19-3+,20-11+
InChIKeyJRTLICIJWORLFE-QDAOUTQGSA-N
MW445.56 g/mol
LogP1.39
Rot. Bonds17

About 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid

6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid (PubChem CID 158659408) has the molecular formula C18H27N3O6S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid
PubChem CID158659408
Molecular FormulaC18H27N3O6S2
Molecular Weight445.56 g/mol
Exact Mass445.13
IUPAC Name6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid
SMILESC/C=N/CC(=O)CCC(NC(=O)CSSCCCC(=O)/C=N/CC(C)=O)C(=O)O
InChIInChI=1S/C18H27N3O6S2/c1-3-19-10-15(24)6-7-16(18(26)27)21-17(25)12-29-28-8-4-5-14(23)11-20-9-13(2)22/h3,11,16H,4-10,12H2,1-2H3,(H,21,25)(H,26,27)/b19-3+,20-11+
InChIKeyJRTLICIJWORLFE-QDAOUTQGSA-N
XLogP1.39
TPSA142.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
CID 87455751
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
CID 89495879
4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid
CID 89495878
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid (CID 158659408) is 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid is C/C=N/CC(=O)CCC(NC(=O)CSSCCCC(=O)/C=N/CC(C)=O)C(=O)O.
What is the InChIKey of 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is JRTLICIJWORLFE-QDAOUTQGSA-N. The full InChI is InChI=1S/C18H27N3O6S2/c1-3-19-10-15(24)6-7-16(18(26)27)21-17(25)12-29-28-8-4-5-14(23)11-20-9-13(2)22/h3,11,16H,4-10,12H2,1-2H3,(H,21,25)(H,26,27)/b19-3+,20-11+.
What are the key properties of 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid?
6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 445.56 g/mol, XLogP of 1.39, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylideneamino)-5-oxo-2-[[2-[[4-oxo-5-(2-oxopropylimino)pentyl]disulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 158659408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).