(2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid

C31H38N2O8 — CID 70237916

About (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70237916) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 70237916
• Molecular Formula: C31H38N2O8
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.26
• IUPAC Name: (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N3CCC[C@@H]3C(=O)O)C(=O)N3c4c(cc(C)cc42)OC[C@H]3C(C)(C)C)c1OC
• InChI: InChI=1S/C31H38N2O8/c1-17-13-19-26-22(14-17)40-16-24(31(2,3)4)33(26)29(35)23(15-25(34)32-12-8-10-20(32)30(36)37)41-27(19)18-9-7-11-21(38-5)28(18)39-6/h7,9,11,13-14,20,23-24,27H,8,10,12,15-16H2,1-6H3,(H,36,37)/t20-,23-,24+,27-/m1/s1
• InChIKey: GKICBFGZMXUSFC-UODYQJQCSA-N
• XLogP: 4.11
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 70237916) is (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid is COc1cccc([C@H]2O[C@H](CC(=O)N3CCC[C@@H]3C(=O)O)C(=O)N3c4c(cc(C)cc42)OC[C@H]3C(C)(C)C)c1OC.

What is the InChIKey of (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GKICBFGZMXUSFC-UODYQJQCSA-N. The full InChI is InChI=1S/C31H38N2O8/c1-17-13-19-26-22(14-17)40-16-24(31(2,3)4)33(26)29(35)23(15-25(34)32-12-8-10-20(32)30(36)37)41-27(19)18-9-7-11-21(38-5)28(18)39-6/h7,9,11,13-14,20,23-24,27H,8,10,12,15-16H2,1-6H3,(H,36,37)/t20-,23-,24+,27-/m1/s1.

What are the key properties of (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 566.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70237916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).