(1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C16H20F2N4O6S — CID 121347322

IUPAC(1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@H](Sc2n[nH]c(C(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C16H20F2N4O6S/c1-15(2,3)28-14(27)20-16(12(25)26)4-5(6-7(8(6)16)11(23)24)29-13-19-10(9(17)18)21-22-13/h5-9H,4H2,1-3H3,(H,20,27)(H,23,24)(H,25,26)(H,19,21,22)/t5-,6-,7-,8-,16-/m0/s1
InChIKeyMNGUYNYTHYBNRR-LZJPHXFZSA-N
MW434.42 g/mol
LogP1.90
Rot. Bonds6

About (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 121347322) has the molecular formula C16H20F2N4O6S and a molecular weight of 434.42 g/mol. Its IUPAC name is (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID121347322
Molecular FormulaC16H20F2N4O6S
Molecular Weight434.42 g/mol
Exact Mass434.11
IUPAC Name(1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@H](Sc2n[nH]c(C(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C16H20F2N4O6S/c1-15(2,3)28-14(27)20-16(12(25)26)4-5(6-7(8(6)16)11(23)24)29-13-19-10(9(17)18)21-22-13/h5-9H,4H2,1-3H3,(H,20,27)(H,23,24)(H,25,26)(H,19,21,22)/t5-,6-,7-,8-,16-/m0/s1
InChIKeyMNGUYNYTHYBNRR-LZJPHXFZSA-N
XLogP1.90
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 121347325
(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 90098768
(1R,2S,4R,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 71029046
(1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
CID 86716594
(1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
CID 71476548
(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 58319589
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 22133225
dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium
CID 70050915
ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 86716585
(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 69258597
(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 89203492
(1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 90099530

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 121347322) is (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@H](Sc2n[nH]c(C(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is MNGUYNYTHYBNRR-LZJPHXFZSA-N. The full InChI is InChI=1S/C16H20F2N4O6S/c1-15(2,3)28-14(27)20-16(12(25)26)4-5(6-7(8(6)16)11(23)24)29-13-19-10(9(17)18)21-22-13/h5-9H,4H2,1-3H3,(H,20,27)(H,23,24)(H,25,26)(H,19,21,22)/t5-,6-,7-,8-,16-/m0/s1.
What are the key properties of (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 434.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 121347322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).