methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate

C31H44N4O7S — CID 139578723

About methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate

methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate (PubChem CID 139578723) has the molecular formula C31H44N4O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate
• PubChem CID: 139578723
• Molecular Formula: C31H44N4O7S
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.29
• IUPAC Name: methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate
• SMILES: COC(=O)CCCCOCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C31H44N4O7S/c1-19(21-10-12-22(13-11-21)27-20(2)32-18-43-27)33-29(39)24-15-23(36)16-35(24)30(40)28(31(3,4)5)34-25(37)17-42-14-8-7-9-26(38)41-6/h10-13,18-19,23-24,28,36H,7-9,14-17H2,1-6H3,(H,33,39)(H,34,37)/t19?,23-,24+,28?/m1/s1
• InChIKey: NMIXBSYFSFOOHZ-NJFYDJLNSA-N
• XLogP: 3.15
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate?

The IUPAC name of methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate (CID 139578723) is methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate.

What is the SMILES notation for methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate?

The canonical SMILES for methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate is COC(=O)CCCCOCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate?

The InChIKey is NMIXBSYFSFOOHZ-NJFYDJLNSA-N. The full InChI is InChI=1S/C31H44N4O7S/c1-19(21-10-12-22(13-11-21)27-20(2)32-18-43-27)33-29(39)24-15-23(36)16-35(24)30(40)28(31(3,4)5)34-25(37)17-42-14-8-7-9-26(38)41-6/h10-13,18-19,23-24,28,36H,7-9,14-17H2,1-6H3,(H,33,39)(H,34,37)/t19?,23-,24+,28?/m1/s1.

What are the key properties of methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate?

methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate has a molecular weight of 616.78 g/mol, XLogP of 3.15, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentanoate is sourced from PubChem (CID 139578723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).