(1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride

C15H22ClN5O5S2 — CID 90098930

IUPAC(1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2cn[nH]n2)[C@H]2[C@H](C(=O)O)[C@H]21.Cl
InChIInChI=1S/C15H21N5O5S2.ClH/c1-26-3-2-6(16)12(21)18-15(14(24)25)4-7(27-8-5-17-20-19-8)9-10(11(9)15)13(22)23;/h5-7,9-11H,2-4,16H2,1H3,(H,18,21)(H,22,23)(H,24,25)(H,17,19,20);1H/t6-,7+,9-,10-,11-,15-;/m0./s1
InChIKeyOHGIVJFIZHQVKE-DCTSMKCRSA-N
MW451.96 g/mol
LogP0.06
Rot. Bonds9

About (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride

(1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (PubChem CID 90098930) has the molecular formula C15H22ClN5O5S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
PubChem CID90098930
Molecular FormulaC15H22ClN5O5S2
Molecular Weight451.96 g/mol
Exact Mass451.08
IUPAC Name(1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2cn[nH]n2)[C@H]2[C@H](C(=O)O)[C@H]21.Cl
InChIInChI=1S/C15H21N5O5S2.ClH/c1-26-3-2-6(16)12(21)18-15(14(24)25)4-7(27-8-5-17-20-19-8)9-10(11(9)15)13(22)23;/h5-7,9-11H,2-4,16H2,1H3,(H,18,21)(H,22,23)(H,24,25)(H,17,19,20);1H/t6-,7+,9-,10-,11-,15-;/m0./s1
InChIKeyOHGIVJFIZHQVKE-DCTSMKCRSA-N
XLogP0.06
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride with MolForge

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Related Compounds

diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90131971
(4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
CID 135905455
(1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid
CID 66908266
1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid
CID 104908015
(2S)-2-amino-N-(1-methylcyclopropyl)-4-methylsulfanylbutanamide
CID 103833144
5-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pyridine-2-carboxylic acid
CID 104908861
(2R)-2-amino-4-methylsulfanyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
CID 104908109
(2S)-2-amino-N-(4-ethyl-1H-pyrazol-5-yl)-4-methylsulfanylbutanamide
CID 104619288
2-amino-N-hydroxy-4-methylsulfanylbutanamide;hydrochloride
CID 87530289
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088
2-[1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]cyclopentyl]acetic acid
CID 64702104

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The IUPAC name of (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (CID 90098930) is (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride.
What is the SMILES notation for (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The canonical SMILES for (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2cn[nH]n2)[C@H]2[C@H](C(=O)O)[C@H]21.Cl.
What is the InChIKey of (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The InChIKey is OHGIVJFIZHQVKE-DCTSMKCRSA-N. The full InChI is InChI=1S/C15H21N5O5S2.ClH/c1-26-3-2-6(16)12(21)18-15(14(24)25)4-7(27-8-5-17-20-19-8)9-10(11(9)15)13(22)23;/h5-7,9-11H,2-4,16H2,1H3,(H,18,21)(H,22,23)(H,24,25)(H,17,19,20);1H/t6-,7+,9-,10-,11-,15-;/m0./s1.
What are the key properties of (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
(1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride has a molecular weight of 451.96 g/mol, XLogP of 0.06, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 90098930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).