3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

C37H40N2O8 — CID 135067190

IUPAC3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C37H40N2O8/c1-23-16-21-28(37(2,3)25-12-8-6-9-13-25)29(22-23)47-36(42)33-31(35(41)46-5)30(34(40)45-4)32(38(33)26-14-10-7-11-15-26)24-17-19-27(20-18-24)39(43)44/h6-15,17-20,23,28-29,32-33H,16,21-22H2,1-5H3/t23-,28-,29-,32+,33-/m1/s1
InChIKeyRRKWFCUNYUOTBQ-SBYSMKLKSA-N
MW640.73 g/mol
LogP6.49
Rot. Bonds9

About 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 135067190) has the molecular formula C37H40N2O8 and a molecular weight of 640.73 g/mol. Its IUPAC name is 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID135067190
Molecular FormulaC37H40N2O8
Molecular Weight640.73 g/mol
Exact Mass640.28
IUPAC Name3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C37H40N2O8/c1-23-16-21-28(37(2,3)25-12-8-6-9-13-25)29(22-23)47-36(42)33-31(35(41)46-5)30(34(40)45-4)32(38(33)26-14-10-7-11-15-26)24-17-19-27(20-18-24)39(43)44/h6-15,17-20,23,28-29,32-33H,16,21-22H2,1-5H3/t23-,28-,29-,32+,33-/m1/s1
InChIKeyRRKWFCUNYUOTBQ-SBYSMKLKSA-N
XLogP6.49
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 135067190) is 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is RRKWFCUNYUOTBQ-SBYSMKLKSA-N. The full InChI is InChI=1S/C37H40N2O8/c1-23-16-21-28(37(2,3)25-12-8-6-9-13-25)29(22-23)47-36(42)33-31(35(41)46-5)30(34(40)45-4)32(38(33)26-14-10-7-11-15-26)24-17-19-27(20-18-24)39(43)44/h6-15,17-20,23,28-29,32-33H,16,21-22H2,1-5H3/t23-,28-,29-,32+,33-/m1/s1.
What are the key properties of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 640.73 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 135067190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).