6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C19H28N2O8 — CID 59712930

IUPAC6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)CNC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C19H28N2O8/c1-6-27-15(24)13-12-10(22)8-19(14(12)13,16(25)28-7-2)21-11(23)9-20-17(26)29-18(3,4)5/h6,10,12-14,22H,1,7-9H2,2-5H3,(H,20,26)(H,21,23)/t10-,12-,13-,14-,19-/m0/s1
InChIKeyVXPNHESTTNWUAE-WNHBHBIVSA-N
MW412.44 g/mol
LogP0.24
Rot. Bonds7

About 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 59712930) has the molecular formula C19H28N2O8 and a molecular weight of 412.44 g/mol. Its IUPAC name is 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID59712930
Molecular FormulaC19H28N2O8
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)CNC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C19H28N2O8/c1-6-27-15(24)13-12-10(22)8-19(14(12)13,16(25)28-7-2)21-11(23)9-20-17(26)29-18(3,4)5/h6,10,12-14,22H,1,7-9H2,2-5H3,(H,20,26)(H,21,23)/t10-,12-,13-,14-,19-/m0/s1
InChIKeyVXPNHESTTNWUAE-WNHBHBIVSA-N
XLogP0.24
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Related Compounds

6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712886
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90917225
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712869
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59205463
6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 140550607
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59205464
6-O-ethenyl 2-O-ethyl (1R,2R,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 159918273
diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 69258170
diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 57106562
diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90850311
diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90850940
diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 15479120

Frequently Asked Questions

What is the IUPAC name of 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 59712930) is 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is C=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)CNC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O.
What is the InChIKey of 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is VXPNHESTTNWUAE-WNHBHBIVSA-N. The full InChI is InChI=1S/C19H28N2O8/c1-6-27-15(24)13-12-10(22)8-19(14(12)13,16(25)28-7-2)21-11(23)9-20-17(26)29-18(3,4)5/h6,10,12-14,22H,1,7-9H2,2-5H3,(H,20,26)(H,21,23)/t10-,12-,13-,14-,19-/m0/s1.
What are the key properties of 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 412.44 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 59712930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).