6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride

C18H33Cl2N5O5 — CID 77326585

IUPAC6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride
SMILESCC(C)CC(N)C(=O)NC(CCCCN)C(=O)O.Cl.Cl.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H25N3O3.C6H6N2O2.2ClH/c1-8(2)7-9(14)11(16)15-10(12(17)18)5-3-4-6-13;7-5-1-3-6(4-2-5)8(9)10;;/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18);1-4H,7H2;2*1H
InChIKeyJYIDUOBBFUXSIT-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.08
Rot. Bonds10

About 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride

6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride (PubChem CID 77326585) has the molecular formula C18H33Cl2N5O5 and a molecular weight of 470.40 g/mol. Its IUPAC name is 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride.

Molecular Properties

Compound Name6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride
PubChem CID77326585
Molecular FormulaC18H33Cl2N5O5
Molecular Weight470.40 g/mol
Exact Mass469.19
IUPAC Name6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride
SMILESCC(C)CC(N)C(=O)NC(CCCCN)C(=O)O.Cl.Cl.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H25N3O3.C6H6N2O2.2ClH/c1-8(2)7-9(14)11(16)15-10(12(17)18)5-3-4-6-13;7-5-1-3-6(4-2-5)8(9)10;;/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18);1-4H,7H2;2*1H
InChIKeyJYIDUOBBFUXSIT-UHFFFAOYSA-N
XLogP2.08
TPSA187.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-aminophenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 122177299
(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11281255
6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid
CID 22706427
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18300545
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18300563
6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 22704271
6-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 22703454
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18222179
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 145456472
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18300943
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride?
The IUPAC name of 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride (CID 77326585) is 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride.
What is the SMILES notation for 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride?
The canonical SMILES for 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)O.Cl.Cl.Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride?
The InChIKey is JYIDUOBBFUXSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3.C6H6N2O2.2ClH/c1-8(2)7-9(14)11(16)15-10(12(17)18)5-3-4-6-13;7-5-1-3-6(4-2-5)8(9)10;;/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18);1-4H,7H2;2*1H.
What are the key properties of 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride?
6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride has a molecular weight of 470.40 g/mol, XLogP of 2.08, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride is sourced from PubChem (CID 77326585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).