2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate

C44H48N2O10 — CID 163739669

IUPAC2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate
SMILESCC1=C2C[C@@H](C(=O)OCC(=O)c3cccc4c(-c5ccc(C(=O)COC(=O)C6C[C@H]7[C@@H](C)[C@H]7N6C(=O)OC(C)(C)C)cc5)cccc34)N(C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C44H48N2O10/c1-23-31-19-33(45(37(23)31)41(51)55-43(3,4)5)39(49)53-21-35(47)26-17-15-25(16-18-26)27-11-9-13-29-28(27)12-10-14-30(29)36(48)22-54-40(50)34-20-32-24(2)38(32)46(34)42(52)56-44(6,7)8/h9-18,23,31,33-34,37-38H,19-22H2,1-8H3/t23-,31+,33?,34+,37-,38-/m1/s1
InChIKeyLGRFPVPQBDPRPQ-LGTFGIBPSA-N
MW764.87 g/mol
LogP7.31
Rot. Bonds9

About 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate

2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate (PubChem CID 163739669) has the molecular formula C44H48N2O10 and a molecular weight of 764.87 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate
PubChem CID163739669
Molecular FormulaC44H48N2O10
Molecular Weight764.87 g/mol
Exact Mass764.33
IUPAC Name2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate
SMILESCC1=C2C[C@@H](C(=O)OCC(=O)c3cccc4c(-c5ccc(C(=O)COC(=O)C6C[C@H]7[C@@H](C)[C@H]7N6C(=O)OC(C)(C)C)cc5)cccc34)N(C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C44H48N2O10/c1-23-31-19-33(45(37(23)31)41(51)55-43(3,4)5)39(49)53-21-35(47)26-17-15-25(16-18-26)27-11-9-13-29-28(27)12-10-14-30(29)36(48)22-54-40(50)34-20-32-24(2)38(32)46(34)42(52)56-44(6,7)8/h9-18,23,31,33-34,37-38H,19-22H2,1-8H3/t23-,31+,33?,34+,37-,38-/m1/s1
InChIKeyLGRFPVPQBDPRPQ-LGTFGIBPSA-N
XLogP7.31
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 66982331
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 58499000
1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 66982168
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
2-O-[2-[6-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2-oxoethoxy]carbonylbiphenylen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
CID 71262637
1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 6581811
4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate
CID 58498916

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate (CID 163739669) is 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate is CC1=C2C[C@@H](C(=O)OCC(=O)c3cccc4c(-c5ccc(C(=O)COC(=O)C6C[C@H]7[C@@H](C)[C@H]7N6C(=O)OC(C)(C)C)cc5)cccc34)N(C(=O)OC(C)(C)C)[C@H]12.
What is the InChIKey of 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate?
The InChIKey is LGRFPVPQBDPRPQ-LGTFGIBPSA-N. The full InChI is InChI=1S/C44H48N2O10/c1-23-31-19-33(45(37(23)31)41(51)55-43(3,4)5)39(49)53-21-35(47)26-17-15-25(16-18-26)27-11-9-13-29-28(27)12-10-14-30(29)36(48)22-54-40(50)34-20-32-24(2)38(32)46(34)42(52)56-44(6,7)8/h9-18,23,31,33-34,37-38H,19-22H2,1-8H3/t23-,31+,33?,34+,37-,38-/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate?
2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate has a molecular weight of 764.87 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-[2-[5-[4-[2-[(1R,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]phenyl]naphthalen-1-yl]-2-oxoethyl] (1R,3S)-6-methyl-2-azabicyclo[3.1.0]hex-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 163739669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).