(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride

C23H43Cl2N3O3 — CID 159538330

IUPAC(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride
SMILESC=CCCCC1CCCCC1=O.Cl.Cl.NC1=N[C@@H](CCCC[C@@H](N)C(=O)O)CCCC1
InChIInChI=1S/C12H23N3O2.C11H18O.2ClH/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9;1-2-3-4-7-10-8-5-6-9-11(10)12;;/h9-10H,1-8,13H2,(H2,14,15)(H,16,17);2,10H,1,3-9H2;2*1H/t9-,10+;;;/m0.../s1
InChIKeyAJZYKJSCLAEIHE-GKMSJBIESA-N
MW480.52 g/mol
LogP5.20
Rot. Bonds10

About (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride

(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride (PubChem CID 159538330) has the molecular formula C23H43Cl2N3O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride
PubChem CID159538330
Molecular FormulaC23H43Cl2N3O3
Molecular Weight480.52 g/mol
Exact Mass479.27
IUPAC Name(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride
SMILESC=CCCCC1CCCCC1=O.Cl.Cl.NC1=N[C@@H](CCCC[C@@H](N)C(=O)O)CCCC1
InChIInChI=1S/C12H23N3O2.C11H18O.2ClH/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9;1-2-3-4-7-10-8-5-6-9-11(10)12;;/h9-10H,1-8,13H2,(H2,14,15)(H,16,17);2,10H,1,3-9H2;2*1H/t9-,10+;;;/m0.../s1
InChIKeyAJZYKJSCLAEIHE-GKMSJBIESA-N
XLogP5.20
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid
CID 10198675
2-amino-6-[(2R)-8-amino-2,3,4,5,6,7-hexahydroazocin-2-yl]hexanoic acid
CID 142831938
methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate
CID 18340025
2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
CID 66768529
2-hept-6-enylcyclopentan-1-one
CID 107007757
(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
CID 59908808
(2R)-2-aminohept-6-enoic acid
CID 71352792
3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one
CID 142831802
2-[(Z)-5-iodopent-4-enyl]cyclohexan-1-one
CID 10565543
4-(2-oxocyclohexyl)butanoic acid
CID 10559385
2-[(Z)-5-iodopent-4-enyl]cycloheptan-1-one
CID 10542655
N-but-3-enyl-2-(2-oxocyclohexyl)acetamide
CID 12060211

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride (CID 159538330) is (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride is C=CCCCC1CCCCC1=O.Cl.Cl.NC1=N[C@@H](CCCC[C@@H](N)C(=O)O)CCCC1.
What is the InChIKey of (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride?
The InChIKey is AJZYKJSCLAEIHE-GKMSJBIESA-N. The full InChI is InChI=1S/C12H23N3O2.C11H18O.2ClH/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9;1-2-3-4-7-10-8-5-6-9-11(10)12;;/h9-10H,1-8,13H2,(H2,14,15)(H,16,17);2,10H,1,3-9H2;2*1H/t9-,10+;;;/m0.../s1.
What are the key properties of (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride?
(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride has a molecular weight of 480.52 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride is sourced from PubChem (CID 159538330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).