2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C20H36N6O8S — CID 22656712

IUPAC2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H36N6O8S/c1-35-9-7-13(19(32)26-14(20(33)34)5-6-16(28)29)25-18(31)12(4-2-3-8-21)24-17(30)11(22)10-15(23)27/h11-14H,2-10,21-22H2,1H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)
InChIKeyWOKWDMXCUMEGMB-UHFFFAOYSA-N
MW520.61 g/mol
LogP-2.53
Rot. Bonds19

About 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 22656712) has the molecular formula C20H36N6O8S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
PubChem CID22656712
Molecular FormulaC20H36N6O8S
Molecular Weight520.61 g/mol
Exact Mass520.23
IUPAC Name2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H36N6O8S/c1-35-9-7-13(19(32)26-14(20(33)34)5-6-16(28)29)25-18(31)12(4-2-3-8-21)24-17(30)11(22)10-15(23)27/h11-14H,2-10,21-22H2,1H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)
InChIKeyWOKWDMXCUMEGMB-UHFFFAOYSA-N
XLogP-2.53
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 5-2.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 22656936
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18248750
6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18219216
4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18481267
4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265067
5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304521
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22656967
6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 22656579
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18311664
2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18303744
6-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 22652986
6-amino-2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18477816

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 22656712) is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The InChIKey is WOKWDMXCUMEGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O8S/c1-35-9-7-13(19(32)26-14(20(33)34)5-6-16(28)29)25-18(31)12(4-2-3-8-21)24-17(30)11(22)10-15(23)27/h11-14H,2-10,21-22H2,1H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 520.61 g/mol, XLogP of -2.53, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22656712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).