2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C22H41N5O7S — CID 18306112

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H41N5O7S/c1-4-13(2)18(27-19(30)14(24)7-5-6-11-23)21(32)25-15(10-12-35-3)20(31)26-16(22(33)34)8-9-17(28)29/h13-16,18H,4-12,23-24H2,1-3H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)
InChIKeyMKMDOWNAMDJPQH-UHFFFAOYSA-N
MW519.67 g/mol
LogP-0.35
Rot. Bonds19

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18306112) has the molecular formula C22H41N5O7S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
PubChem CID18306112
Molecular FormulaC22H41N5O7S
Molecular Weight519.67 g/mol
Exact Mass519.27
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H41N5O7S/c1-4-13(2)18(27-19(30)14(24)7-5-6-11-23)21(32)25-15(10-12-35-3)20(31)26-16(22(33)34)8-9-17(28)29/h13-16,18H,4-12,23-24H2,1-3H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)
InChIKeyMKMDOWNAMDJPQH-UHFFFAOYSA-N
XLogP-0.35
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 5-0.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18305943
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 19997372
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 175793852
2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 22697234
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 19997253
6-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18312828
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 19998103
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18308836
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 175985478
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18305995
6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 19870308
5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304521

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18306112) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The InChIKey is MKMDOWNAMDJPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O7S/c1-4-13(2)18(27-19(30)14(24)7-5-6-11-23)21(32)25-15(10-12-35-3)20(31)26-16(22(33)34)8-9-17(28)29/h13-16,18H,4-12,23-24H2,1-3H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 519.67 g/mol, XLogP of -0.35, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18306112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).