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

C22H34N2O8S — CID 59205463

IUPAC6-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
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C22H34N2O8S/c1-7-30-18(27)15-14-13(25)11-22(16(14)15,19(28)31-8-2)24-17(26)12(9-10-33-6)23-20(29)32-21(3,4)5/h7,12-16,25H,1,8-11H2,2-6H3,(H,23,29)(H,24,26)/t12-,13-,14-,15-,16-,22-/m0/s1
InChIKeySFRLQRMWFXNGMK-AQWQEJKOSA-N
MW486.59 g/mol
LogP1.36
Rot. Bonds10

About 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

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 (PubChem CID 59205463) has the molecular formula C22H34N2O8S and a molecular weight of 486.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59205463
Molecular FormulaC22H34N2O8S
Molecular Weight486.59 g/mol
Exact Mass486.20
IUPAC Name6-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
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C22H34N2O8S/c1-7-30-18(27)15-14-13(25)11-22(16(14)15,19(28)31-8-2)24-17(26)12(9-10-33-6)23-20(29)32-21(3,4)5/h7,12-16,25H,1,8-11H2,2-6H3,(H,23,29)(H,24,26)/t12-,13-,14-,15-,16-,22-/m0/s1
InChIKeySFRLQRMWFXNGMK-AQWQEJKOSA-N
XLogP1.36
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]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-[[(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-[[(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)-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 (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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712930
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 (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
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
ethyl (1R,2S,4S,5S,6R)-4-hydroxy-6-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate
CID 58403731
dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 11430700
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
ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate
CID 101381322

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](CCSC)NC(=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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is SFRLQRMWFXNGMK-AQWQEJKOSA-N. The full InChI is InChI=1S/C22H34N2O8S/c1-7-30-18(27)15-14-13(25)11-22(16(14)15,19(28)31-8-2)24-17(26)12(9-10-33-6)23-20(29)32-21(3,4)5/h7,12-16,25H,1,8-11H2,2-6H3,(H,23,29)(H,24,26)/t12-,13-,14-,15-,16-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.59 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 59205463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).