(2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C27H32BrClN4O5S — CID 139577052

About (2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139577052) has the molecular formula C27H32BrClN4O5S and a molecular weight of 640.00 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139577052
• Molecular Formula: C27H32BrClN4O5S
• Molecular Weight: 640.00 g/mol
• Exact Mass: 638.10
• IUPAC Name: (2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-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)CN2C(=O)C(c2onc(OCCBr)c2Cl)C(C)C)cc1
• InChI: InChI=1S/C27H32BrClN4O5S/c1-14(2)21(23-22(29)26(32-38-23)37-10-9-28)27(36)33-12-19(34)11-20(33)25(35)31-15(3)17-5-7-18(8-6-17)24-16(4)30-13-39-24/h5-8,13-15,19-21,34H,9-12H2,1-4H3,(H,31,35)/t15-,19+,20-,21?/m0/s1
• InChIKey: FFFNDOHCOJCWPD-PRESOVHFSA-N
• XLogP: 5.11
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.00
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139577052) is (2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-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)CN2C(=O)C(c2onc(OCCBr)c2Cl)C(C)C)cc1.

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

The InChIKey is FFFNDOHCOJCWPD-PRESOVHFSA-N. The full InChI is InChI=1S/C27H32BrClN4O5S/c1-14(2)21(23-22(29)26(32-38-23)37-10-9-28)27(36)33-12-19(34)11-20(33)25(35)31-15(3)17-5-7-18(8-6-17)24-16(4)30-13-39-24/h5-8,13-15,19-21,34H,9-12H2,1-4H3,(H,31,35)/t15-,19+,20-,21?/m0/s1.

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

(2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 640.00 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-(2-bromoethoxy)-4-chloro-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139577052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).