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

C30H31ClN4O5S — CID 70314332

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

(2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 70314332) has the molecular formula C30H31ClN4O5S and a molecular weight of 595.12 g/mol. Its IUPAC name is (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 70314332
• Molecular Formula: C30H31ClN4O5S
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.17
• IUPAC Name: (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: COc1ccc([C@H](OC)C(=O)N2[C@@H](C(=O)Nc3nc(-c4ccc(Cl)s4)cn3-c3ccccc3)CC[C@@H]2C)cc1OC
• InChI: InChI=1S/C30H31ClN4O5S/c1-18-10-12-22(35(18)29(37)27(40-4)19-11-13-23(38-2)24(16-19)39-3)28(36)33-30-32-21(25-14-15-26(31)41-25)17-34(30)20-8-6-5-7-9-20/h5-9,11,13-18,22,27H,10,12H2,1-4H3,(H,32,33,36)/t18-,22+,27-/m0/s1
• InChIKey: RLJMHOLWIDUVKJ-IFTMGIRTSA-N
• XLogP: 5.98
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide (CID 70314332) is (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide is COc1ccc([C@H](OC)C(=O)N2[C@@H](C(=O)Nc3nc(-c4ccc(Cl)s4)cn3-c3ccccc3)CC[C@@H]2C)cc1OC.

What is the InChIKey of (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide?

The InChIKey is RLJMHOLWIDUVKJ-IFTMGIRTSA-N. The full InChI is InChI=1S/C30H31ClN4O5S/c1-18-10-12-22(35(18)29(37)27(40-4)19-11-13-23(38-2)24(16-19)39-3)28(36)33-30-32-21(25-14-15-26(31)41-25)17-34(30)20-8-6-5-7-9-20/h5-9,11,13-18,22,27H,10,12H2,1-4H3,(H,32,33,36)/t18-,22+,27-/m0/s1.

What are the key properties of (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide?

(2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 595.12 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70314332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).