(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

C15H20N4O6S — CID 71029046

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H20N4O6S/c1-14(2,3)25-13(24)18-15(11(22)23)4-6(26-12-16-5-17-19-12)7-8(9(7)15)10(20)21/h5-9H,4H2,1-3H3,(H,18,24)(H,20,21)(H,22,23)(H,16,17,19)/t6-,7+,8+,9+,15+/m1/s1
InChIKeyKZULESKPDOSALY-VZEGPTIQSA-N
MW384.41 g/mol
LogP0.96
Rot. Bonds5

About (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

(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 (PubChem CID 71029046) has the molecular formula C15H20N4O6S and a molecular weight of 384.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71029046
Molecular FormulaC15H20N4O6S
Molecular Weight384.41 g/mol
Exact Mass384.11
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H20N4O6S/c1-14(2,3)25-13(24)18-15(11(22)23)4-6(26-12-16-5-17-19-12)7-8(9(7)15)10(20)21/h5-9H,4H2,1-3H3,(H,18,24)(H,20,21)(H,22,23)(H,16,17,19)/t6-,7+,8+,9+,15+/m1/s1
InChIKeyKZULESKPDOSALY-VZEGPTIQSA-N
XLogP0.96
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (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?
The InChIKey is KZULESKPDOSALY-VZEGPTIQSA-N. The full InChI is InChI=1S/C15H20N4O6S/c1-14(2,3)25-13(24)18-15(11(22)23)4-6(26-12-16-5-17-19-12)7-8(9(7)15)10(20)21/h5-9H,4H2,1-3H3,(H,18,24)(H,20,21)(H,22,23)(H,16,17,19)/t6-,7+,8+,9+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.41 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71029046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).