(2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid

C31H35BrN2O6 — CID 140857835

About (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140857835) has the molecular formula C31H35BrN2O6 and a molecular weight of 611.53 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140857835
• Molecular Formula: C31H35BrN2O6
• Molecular Weight: 611.53 g/mol
• Exact Mass: 610.17
• IUPAC Name: (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1nc2ccccc2cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCO2)[C@H]1c1ccccc1Br
• InChI: InChI=1S/C31H35BrN2O6/c1-31(2,3)24-26(30(36)37)34(29(35)23-14-9-15-39-23)25(20-11-6-7-12-21(20)32)27(24)40-17-19-16-18-10-5-8-13-22(18)33-28(19)38-4/h5-8,10-13,16,23-27H,9,14-15,17H2,1-4H3,(H,36,37)/t23-,24+,25-,26-,27-/m0/s1
• InChIKey: WNHPPMWMSWOLJJ-YUDMECHNSA-N
• XLogP: 5.77
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140857835) is (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1nc2ccccc2cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCO2)[C@H]1c1ccccc1Br.

What is the InChIKey of (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WNHPPMWMSWOLJJ-YUDMECHNSA-N. The full InChI is InChI=1S/C31H35BrN2O6/c1-31(2,3)24-26(30(36)37)34(29(35)23-14-9-15-39-23)25(20-11-6-7-12-21(20)32)27(24)40-17-19-16-18-10-5-8-13-22(18)33-28(19)38-4/h5-8,10-13,16,23-27H,9,14-15,17H2,1-4H3,(H,36,37)/t23-,24+,25-,26-,27-/m0/s1.

What are the key properties of (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 611.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).