tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate

C25H34N2O6 — CID 101354370

IUPACtert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate
SMILESC=C[C@@H]1O[C@@H]2C=CCN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1CN[C@H]1[C@@H]2C(=O)OCC=C[C@@H]2O[C@@H]1C=C
InChIInChI=1S/C25H34N2O6/c1-6-16-15(22-19(31-16)10-8-12-27(22)24(29)33-25(3,4)5)14-26-21-17(7-2)32-18-11-9-13-30-23(28)20(18)21/h6-11,15-22,26H,1-2,12-14H2,3-5H3/t15-,16+,17-,18+,19-,20-,21-,22+/m1/s1
InChIKeyGIHQEPQEUFKHDJ-UCIUDWLLSA-N
MW458.56 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate

tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate (PubChem CID 101354370) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate
PubChem CID101354370
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Nametert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate
SMILESC=C[C@@H]1O[C@@H]2C=CCN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1CN[C@H]1[C@@H]2C(=O)OCC=C[C@@H]2O[C@@H]1C=C
InChIInChI=1S/C25H34N2O6/c1-6-16-15(22-19(31-16)10-8-12-27(22)24(29)33-25(3,4)5)14-26-21-17(7-2)32-18-11-9-13-30-23(28)20(18)21/h6-11,15-22,26H,1-2,12-14H2,3-5H3/t15-,16+,17-,18+,19-,20-,21-,22+/m1/s1
InChIKeyGIHQEPQEUFKHDJ-UCIUDWLLSA-N
XLogP2.37
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-diene-3-carboxylate
CID 12155860
Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354364
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
methyl (2S,3S,3aS,7aR)-4-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 101403537
methyl (1S,4R)-3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134886922
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138980133
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11391936
ethyl (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101736882
methyl (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11043792
methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate
CID 11131204

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate (CID 101354370) is tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate is C=C[C@@H]1O[C@@H]2C=CCN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1CN[C@H]1[C@@H]2C(=O)OCC=C[C@@H]2O[C@@H]1C=C.
What is the InChIKey of tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate?
The InChIKey is GIHQEPQEUFKHDJ-UCIUDWLLSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-6-16-15(22-19(31-16)10-8-12-27(22)24(29)33-25(3,4)5)14-26-21-17(7-2)32-18-11-9-13-30-23(28)20(18)21/h6-11,15-22,26H,1-2,12-14H2,3-5H3/t15-,16+,17-,18+,19-,20-,21-,22+/m1/s1.
What are the key properties of tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate?
tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 101354370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).