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

C30H38N4O6S — CID 175893629

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175893629) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175893629
• Molecular Formula: C30H38N4O6S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.25
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-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@@H](c2cc(OC3CC(CO)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C30H38N4O6S/c1-16(2)27(25-12-26(33-40-25)39-23-9-19(10-23)14-35)30(38)34-13-22(36)11-24(34)29(37)32-17(3)20-5-7-21(8-6-20)28-18(4)31-15-41-28/h5-8,12,15-17,19,22-24,27,35-36H,9-11,13-14H2,1-4H3,(H,32,37)/t17-,19?,22+,23?,24-,27+/m0/s1
• InChIKey: SDOHUPQRCPQJFW-OMTBFXPESA-N
• XLogP: 3.84
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175893629) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-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@@H](c2cc(OC3CC(CO)C3)no2)C(C)C)cc1.

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

The InChIKey is SDOHUPQRCPQJFW-OMTBFXPESA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-16(2)27(25-12-26(33-40-25)39-23-9-19(10-23)14-35)30(38)34-13-22(36)11-24(34)29(37)32-17(3)20-5-7-21(8-6-20)28-18(4)31-15-41-28/h5-8,12,15-17,19,22-24,27,35-36H,9-11,13-14H2,1-4H3,(H,32,37)/t17-,19?,22+,23?,24-,27+/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175893629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).