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

C22H33N3O9 — CID 59712886

IUPAC6-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
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C22H33N3O9/c1-7-32-18(29)15-14-12(26)9-22(16(14)15,19(30)33-8-2)25-13(27)10-23-17(28)11(3)24-20(31)34-21(4,5)6/h7,11-12,14-16,26H,1,8-10H2,2-6H3,(H,23,28)(H,24,31)(H,25,27)/t11-,12-,14-,15-,16-,22-/m0/s1
InChIKeyXNZINRGZHKRTLO-MQOSFDRWSA-N
MW483.52 g/mol
LogP-0.25
Rot. Bonds9

About 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

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 (PubChem CID 59712886) has the molecular formula C22H33N3O9 and a molecular weight of 483.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59712886
Molecular FormulaC22H33N3O9
Molecular Weight483.52 g/mol
Exact Mass483.22
IUPAC Name6-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
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C22H33N3O9/c1-7-32-18(29)15-14-12(26)9-22(16(14)15,19(30)33-8-2)25-13(27)10-23-17(28)11(3)24-20(31)34-21(4,5)6/h7,11-12,14-16,26H,1,8-10H2,2-6H3,(H,23,28)(H,24,31)(H,25,27)/t11-,12-,14-,15-,16-,22-/m0/s1
InChIKeyXNZINRGZHKRTLO-MQOSFDRWSA-N
XLogP-0.25
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
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-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]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-[[(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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712930
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 (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
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,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,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
diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 57106562
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)CNC(=O)[C@H](C)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-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is XNZINRGZHKRTLO-MQOSFDRWSA-N. The full InChI is InChI=1S/C22H33N3O9/c1-7-32-18(29)15-14-12(26)9-22(16(14)15,19(30)33-8-2)25-13(27)10-23-17(28)11(3)24-20(31)34-21(4,5)6/h7,11-12,14-16,26H,1,8-10H2,2-6H3,(H,23,28)(H,24,31)(H,25,27)/t11-,12-,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-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 483.52 g/mol, XLogP of -0.25, 9 rotatable bonds, 4 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-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 59712886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).