diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C26H36N2O8 — CID 91416381

IUPACdiethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@@H](C(=O)Nc3ccccc3OC)C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@@]21C
InChIInChI=1S/C26H36N2O8/c1-8-34-21(30)19-18-15(20(29)27-16-12-10-11-13-17(16)33-7)14-26(25(18,19)6,22(31)35-9-2)28-23(32)36-24(3,4)5/h10-13,15,18-19H,8-9,14H2,1-7H3,(H,27,29)(H,28,32)/t15-,18-,19-,25-,26-/m0/s1
InChIKeyYOHBNLUQYGYWER-WCHZJDQESA-N
MW504.58 g/mol
LogP3.30
Rot. Bonds8

About diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 91416381) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID91416381
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Namediethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@@H](C(=O)Nc3ccccc3OC)C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@@]21C
InChIInChI=1S/C26H36N2O8/c1-8-34-21(30)19-18-15(20(29)27-16-12-10-11-13-17(16)33-7)14-26(25(18,19)6,22(31)35-9-2)28-23(32)36-24(3,4)5/h10-13,15,18-19H,8-9,14H2,1-7H3,(H,27,29)(H,28,32)/t15-,18-,19-,25-,26-/m0/s1
InChIKeyYOHBNLUQYGYWER-WCHZJDQESA-N
XLogP3.30
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Related Compounds

diethyl 2-amino-4-[(2-methoxyphenyl)carbamoyl]-1-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 91531174
tert-butyl N-[2-(2-methoxyanilino)-2-oxoethoxy]carbamate
CID 172820923
trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 163421375
2-hydroxy-N-(2-methoxyphenyl)cyclopentane-1-carboxamide
CID 110013580
1-[(2S)-2-hydroxy-2-methylbutyl]-3-(2-methoxyphenyl)urea
CID 94813267
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734254
2-tert-butyl-N-(2-methoxyphenyl)cyclohexane-1-carboxamide
CID 11846882
diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90850940
4-N-(2-ethoxyphenyl)-1-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151014
ethyl (2E)-2-hydroxyimino-3-(2-methoxyanilino)-3-oxopropanoate
CID 6416707
1-N,1-N-diethyl-2-N-(2-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109139341

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 91416381) is diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@@H]1[C@@H]2[C@@H](C(=O)Nc3ccccc3OC)C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@@]21C.
What is the InChIKey of diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is YOHBNLUQYGYWER-WCHZJDQESA-N. The full InChI is InChI=1S/C26H36N2O8/c1-8-34-21(30)19-18-15(20(29)27-16-12-10-11-13-17(16)33-7)14-26(25(18,19)6,22(31)35-9-2)28-23(32)36-24(3,4)5/h10-13,15,18-19H,8-9,14H2,1-7H3,(H,27,29)(H,28,32)/t15-,18-,19-,25-,26-/m0/s1.
What are the key properties of diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 504.58 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,4S,5S,6R)-4-[(2-methoxyphenyl)carbamoyl]-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 91416381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).