2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C22H43N5O6 — CID 18308854

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)O
InChIInChI=1S/C22H43N5O6/c1-12(2)10-16(20(30)26-17(22(32)33)11-13(3)4)25-21(31)18(14(5)28)27-19(29)15(24)8-6-7-9-23/h12-18,28H,6-11,23-24H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33)
InChIKeyXNXRJNFRTXQBPU-UHFFFAOYSA-N
MW473.62 g/mol
LogP-0.55
Rot. Bonds16

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18308854) has the molecular formula C22H43N5O6 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID18308854
Molecular FormulaC22H43N5O6
Molecular Weight473.62 g/mol
Exact Mass473.32
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)O
InChIInChI=1S/C22H43N5O6/c1-12(2)10-16(20(30)26-17(22(32)33)11-13(3)4)25-21(31)18(14(5)28)27-19(29)15(24)8-6-7-9-23/h12-18,28H,6-11,23-24H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33)
InChIKeyXNXRJNFRTXQBPU-UHFFFAOYSA-N
XLogP-0.55
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 5-0.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18304228
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18304619
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18299070
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18300943
2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 22699205
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 22699186
(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 11194049
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101
2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 145456786
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18306357

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 18308854) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is XNXRJNFRTXQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O6/c1-12(2)10-16(20(30)26-17(22(32)33)11-13(3)4)25-21(31)18(14(5)28)27-19(29)15(24)8-6-7-9-23/h12-18,28H,6-11,23-24H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 473.62 g/mol, XLogP of -0.55, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18308854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).