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

C38H43NO7 — CID 101378263

IUPAC3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(c2ccc(OC)cc2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C38H43NO7/c1-24-17-22-29(38(2,3)26-15-11-8-12-16-26)30(23-24)46-37(42)34-32(36(41)45-6)31(35(40)44-5)33(25-13-9-7-10-14-25)39(34)27-18-20-28(43-4)21-19-27/h7-16,18-21,24,29-30,33-34H,17,22-23H2,1-6H3/t24-,29-,30-,33?,34?/m1/s1
InChIKeyTZTABCQADZDISM-WMUBBLOBSA-N
MW625.76 g/mol
LogP6.59
Rot. Bonds9

About 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 1-(4-methoxyphenyl)-5-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] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 101378263) has the molecular formula C38H43NO7 and a molecular weight of 625.76 g/mol. Its IUPAC name is 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 1-(4-methoxyphenyl)-5-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] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID101378263
Molecular FormulaC38H43NO7
Molecular Weight625.76 g/mol
Exact Mass625.30
IUPAC Name3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(c2ccc(OC)cc2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C38H43NO7/c1-24-17-22-29(38(2,3)26-15-11-8-12-16-26)30(23-24)46-37(42)34-32(36(41)45-6)31(35(40)44-5)33(25-13-9-7-10-14-25)39(34)27-18-20-28(43-4)21-19-27/h7-16,18-21,24,29-30,33-34H,17,22-23H2,1-6H3/t24-,29-,30-,33?,34?/m1/s1
InChIKeyTZTABCQADZDISM-WMUBBLOBSA-N
XLogP6.59
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate
CID 122404202
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 102122217
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
CID 101030746
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate
CID 101468395
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135069863
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
CID 11005301
trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 42640324

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] 1-(4-methoxyphenyl)-5-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] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 101378263) is 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 1-(4-methoxyphenyl)-5-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] 1-(4-methoxyphenyl)-5-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] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(c2ccc(OC)cc2)C1C(=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] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is TZTABCQADZDISM-WMUBBLOBSA-N. The full InChI is InChI=1S/C38H43NO7/c1-24-17-22-29(38(2,3)26-15-11-8-12-16-26)30(23-24)46-37(42)34-32(36(41)45-6)31(35(40)44-5)33(25-13-9-7-10-14-25)39(34)27-18-20-28(43-4)21-19-27/h7-16,18-21,24,29-30,33-34H,17,22-23H2,1-6H3/t24-,29-,30-,33?,34?/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] 1-(4-methoxyphenyl)-5-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] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 625.76 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 101378263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).