diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate

C30H30N2O6 — CID 11038561

IUPACdiethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)O[C@H]2[C@@H]1[C@H](C(=O)OCC)[C@@](O)(c1ccccc1)N2Nc1ccccc1
InChIInChI=1S/C30H30N2O6/c1-3-36-28(33)24-23-25(29(34)37-4-2)30(35,21-16-10-6-11-17-21)32(31-22-18-12-7-13-19-22)27(23)38-26(24)20-14-8-5-9-15-20/h5-19,23,25,27,31,35H,3-4H2,1-2H3/t23-,25+,27-,30-/m0/s1
InChIKeyCSNQAZCTGITZBJ-ZOMOEZKFSA-N
MW514.58 g/mol
LogP4.30
Rot. Bonds8

About diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate

diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate (PubChem CID 11038561) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate
PubChem CID11038561
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Namediethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)O[C@H]2[C@@H]1[C@H](C(=O)OCC)[C@@](O)(c1ccccc1)N2Nc1ccccc1
InChIInChI=1S/C30H30N2O6/c1-3-36-28(33)24-23-25(29(34)37-4-2)30(35,21-16-10-6-11-17-21)32(31-22-18-12-7-13-19-22)27(23)38-26(24)20-14-8-5-9-15-20/h5-19,23,25,27,31,35H,3-4H2,1-2H3/t23-,25+,27-,30-/m0/s1
InChIKeyCSNQAZCTGITZBJ-ZOMOEZKFSA-N
XLogP4.30
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate (CID 11038561) is diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)O[C@H]2[C@@H]1[C@H](C(=O)OCC)[C@@](O)(c1ccccc1)N2Nc1ccccc1.
What is the InChIKey of diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate?
The InChIKey is CSNQAZCTGITZBJ-ZOMOEZKFSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-3-36-28(33)24-23-25(29(34)37-4-2)30(35,21-16-10-6-11-17-21)32(31-22-18-12-7-13-19-22)27(23)38-26(24)20-14-8-5-9-15-20/h5-19,23,25,27,31,35H,3-4H2,1-2H3/t23-,25+,27-,30-/m0/s1.
What are the key properties of diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate?
diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4S,5R,6aS)-6-anilino-5-hydroxy-2,5-diphenyl-4,6a-dihydro-3aH-furo[2,3-b]pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 11038561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).