(2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C33H47BrN4O5SSi — CID 174167058

About (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174167058) has the molecular formula C33H47BrN4O5SSi and a molecular weight of 719.82 g/mol. Its IUPAC name is (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174167058
• Molecular Formula: C33H47BrN4O5SSi
• Molecular Weight: 719.82 g/mol
• Exact Mass: 718.22
• IUPAC Name: (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)[C@@H](c2cc(OCCBr)no2)C(C)C)cc1
• InChI: InChI=1S/C33H47BrN4O5SSi/c1-20(2)29(27-17-28(37-42-27)41-15-14-34)32(40)38-18-25(43-45(8,9)33(5,6)7)16-26(38)31(39)36-21(3)23-10-12-24(13-11-23)30-22(4)35-19-44-30/h10-13,17,19-21,25-26,29H,14-16,18H2,1-9H3,(H,36,39)/t21-,25+,26+,29+/m0/s1
• InChIKey: MCLPPLBHFLOQKD-PVKKLEMRSA-N
• XLogP: 7.49
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.82
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174167058) is (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)[C@@H](c2cc(OCCBr)no2)C(C)C)cc1.

What is the InChIKey of (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is MCLPPLBHFLOQKD-PVKKLEMRSA-N. The full InChI is InChI=1S/C33H47BrN4O5SSi/c1-20(2)29(27-17-28(37-42-27)41-15-14-34)32(40)38-18-25(43-45(8,9)33(5,6)7)16-26(38)31(39)36-21(3)23-10-12-24(13-11-23)30-22(4)35-19-44-30/h10-13,17,19-21,25-26,29H,14-16,18H2,1-9H3,(H,36,39)/t21-,25+,26+,29+/m0/s1.

What are the key properties of (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 719.82 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174167058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).