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

C23H36N2O8 — CID 59712869

IUPAC6-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
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C23H36N2O8/c1-8-31-19(28)16-15-14(26)11-23(17(15)16,20(29)32-9-2)25-18(27)13(10-12(3)4)24-21(30)33-22(5,6)7/h8,12-17,26H,1,9-11H2,2-7H3,(H,24,30)(H,25,27)/t13-,14-,15-,16-,17-,23-/m0/s1
InChIKeyPXGCYCRTTOCPBG-BOVDKCABSA-N
MW468.55 g/mol
LogP1.66
Rot. Bonds9

About 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

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 (PubChem CID 59712869) has the molecular formula C23H36N2O8 and a molecular weight of 468.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59712869
Molecular FormulaC23H36N2O8
Molecular Weight468.55 g/mol
Exact Mass468.25
IUPAC Name6-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
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C23H36N2O8/c1-8-31-19(28)16-15-14(26)11-23(17(15)16,20(29)32-9-2)25-18(27)13(10-12(3)4)24-21(30)33-22(5,6)7/h8,12-17,26H,1,9-11H2,2-7H3,(H,24,30)(H,25,27)/t13-,14-,15-,16-,17-,23-/m0/s1
InChIKeyPXGCYCRTTOCPBG-BOVDKCABSA-N
XLogP1.66
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.66
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-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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-[[(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,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 (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-[[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,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 (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
diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 57106562
dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 11384785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](CC(C)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-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is PXGCYCRTTOCPBG-BOVDKCABSA-N. The full InChI is InChI=1S/C23H36N2O8/c1-8-31-19(28)16-15-14(26)11-23(17(15)16,20(29)32-9-2)25-18(27)13(10-12(3)4)24-21(30)33-22(5,6)7/h8,12-17,26H,1,9-11H2,2-7H3,(H,24,30)(H,25,27)/t13-,14-,15-,16-,17-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.55 g/mol, XLogP of 1.66, 9 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-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 59712869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).