(2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide

C32H34N4O5 — CID 70312668

IUPAC(2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc([C@H](OC)C(=O)N2[C@@H](C(=O)Nc3nc(-c4ccccc4)cn3-c3ccccc3)CC[C@@H]2C)cc1OC
InChIInChI=1S/C32H34N4O5/c1-21-15-17-26(36(21)31(38)29(41-4)23-16-18-27(39-2)28(19-23)40-3)30(37)34-32-33-25(22-11-7-5-8-12-22)20-35(32)24-13-9-6-10-14-24/h5-14,16,18-21,26,29H,15,17H2,1-4H3,(H,33,34,37)/t21-,26+,29-/m0/s1
InChIKeyJMCWGIZHHOHQOS-BFJTUWMXSA-N
MW554.65 g/mol
LogP5.26
Rot. Bonds9

About (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide

(2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide (PubChem CID 70312668) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide
PubChem CID70312668
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name(2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc([C@H](OC)C(=O)N2[C@@H](C(=O)Nc3nc(-c4ccccc4)cn3-c3ccccc3)CC[C@@H]2C)cc1OC
InChIInChI=1S/C32H34N4O5/c1-21-15-17-26(36(21)31(38)29(41-4)23-16-18-27(39-2)28(19-23)40-3)30(37)34-32-33-25(22-11-7-5-8-12-22)20-35(32)24-13-9-6-10-14-24/h5-14,16,18-21,26,29H,15,17H2,1-4H3,(H,33,34,37)/t21-,26+,29-/m0/s1
InChIKeyJMCWGIZHHOHQOS-BFJTUWMXSA-N
XLogP5.26
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide (CID 70312668) is (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide is COc1ccc([C@H](OC)C(=O)N2[C@@H](C(=O)Nc3nc(-c4ccccc4)cn3-c3ccccc3)CC[C@@H]2C)cc1OC.
What is the InChIKey of (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide?
The InChIKey is JMCWGIZHHOHQOS-BFJTUWMXSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-21-15-17-26(36(21)31(38)29(41-4)23-16-18-27(39-2)28(19-23)40-3)30(37)34-32-33-25(22-11-7-5-8-12-22)20-35(32)24-13-9-6-10-14-24/h5-14,16,18-21,26,29H,15,17H2,1-4H3,(H,33,34,37)/t21-,26+,29-/m0/s1.
What are the key properties of (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide?
(2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-N-(1,4-diphenylimidazol-2-yl)-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70312668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).