(2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

C33H48ClN5O8S — CID 139578793

About (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 139578793) has the molecular formula C33H48ClN5O8S and a molecular weight of 710.29 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 139578793
• Molecular Formula: C33H48ClN5O8S
• Molecular Weight: 710.29 g/mol
• Exact Mass: 709.29
• IUPAC Name: (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CNCCOCCOCCOc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2OC)C(C)C)on1.Cl
• InChI: InChI=1S/C33H47N5O8S.ClH/c1-20(2)30(28-17-29(37-46-28)45-14-13-44-12-11-43-10-9-34-5)33(41)38-18-24(39)16-26(38)32(40)36-21(3)25-8-7-23(15-27(25)42-6)31-22(4)35-19-47-31;/h7-8,15,17,19-21,24,26,30,34,39H,9-14,16,18H2,1-6H3,(H,36,40);1H/t21-,24+,26-,30+;/m0./s1
• InChIKey: UGKSRKGOOJEGLI-SNCRIKEFSA-N
• XLogP: 3.75
• TPSA: 157.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.29
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 139578793) is (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is CNCCOCCOCCOc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2OC)C(C)C)on1.Cl.

What is the InChIKey of (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is UGKSRKGOOJEGLI-SNCRIKEFSA-N. The full InChI is InChI=1S/C33H47N5O8S.ClH/c1-20(2)30(28-17-29(37-46-28)45-14-13-44-12-11-43-10-9-34-5)33(41)38-18-24(39)16-26(38)32(40)36-21(3)25-8-7-23(15-27(25)42-6)31-22(4)35-19-47-31;/h7-8,15,17,19-21,24,26,30,34,39H,9-14,16,18H2,1-6H3,(H,36,40);1H/t21-,24+,26-,30+;/m0./s1.

What are the key properties of (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 710.29 g/mol, XLogP of 3.75, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 139578793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).