diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C23H37N3O9 — CID 69259255

IUPACdiethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2C(O)CC(C(=O)OCC)(N(C(=O)CC)N(NC(=O)OC(C)(C)C)C(=O)CC)C12
InChIInChI=1S/C23H37N3O9/c1-8-14(28)25(26(15(29)9-2)24-21(32)35-22(5,6)7)23(20(31)34-11-4)12-13(27)16-17(18(16)23)19(30)33-10-3/h13,16-18,27H,8-12H2,1-7H3,(H,24,32)
InChIKeyDDZXPGLHOGPVMS-UHFFFAOYSA-N
MW499.56 g/mol
LogP1.31
Rot. Bonds7

About diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 69259255) has the molecular formula C23H37N3O9 and a molecular weight of 499.56 g/mol. Its IUPAC name is diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID69259255
Molecular FormulaC23H37N3O9
Molecular Weight499.56 g/mol
Exact Mass499.25
IUPAC Namediethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2C(O)CC(C(=O)OCC)(N(C(=O)CC)N(NC(=O)OC(C)(C)C)C(=O)CC)C12
InChIInChI=1S/C23H37N3O9/c1-8-14(28)25(26(15(29)9-2)24-21(32)35-22(5,6)7)23(20(31)34-11-4)12-13(27)16-17(18(16)23)19(30)33-10-3/h13,16-18,27H,8-12H2,1-7H3,(H,24,32)
InChIKeyDDZXPGLHOGPVMS-UHFFFAOYSA-N
XLogP1.31
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 69259255) is diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)C1C2C(O)CC(C(=O)OCC)(N(C(=O)CC)N(NC(=O)OC(C)(C)C)C(=O)CC)C12.
What is the InChIKey of diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is DDZXPGLHOGPVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O9/c1-8-14(28)25(26(15(29)9-2)24-21(32)35-22(5,6)7)23(20(31)34-11-4)12-13(27)16-17(18(16)23)19(30)33-10-3/h13,16-18,27H,8-12H2,1-7H3,(H,24,32).
What are the key properties of diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 499.56 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 69259255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).