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

C36H46N4O8S — CID 122422925

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

methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate (PubChem CID 122422925) has the molecular formula C36H46N4O8S and a molecular weight of 694.85 g/mol. Its IUPAC name is methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate
• PubChem CID: 122422925
• Molecular Formula: C36H46N4O8S
• Molecular Weight: 694.85 g/mol
• Exact Mass: 694.30
• IUPAC Name: methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate
• SMILES: COC(=O)c1ccc(OCCCCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cncs3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C36H46N4O8S/c1-36(2,3)32(39-31(42)22-47-16-6-5-7-17-48-28-14-12-26(13-15-28)35(45)46-4)34(44)40-21-27(41)18-29(40)33(43)38-19-24-8-10-25(11-9-24)30-20-37-23-49-30/h8-15,20,23,27,29,32,41H,5-7,16-19,21-22H2,1-4H3,(H,38,43)(H,39,42)/t27-,29+,32-/m1/s1
• InChIKey: ZMAYDIZHIRHQSY-LFWISAHLSA-N
• XLogP: 3.97
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.85
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate (CID 122422925) is methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate.

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

The canonical SMILES for methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate is COC(=O)c1ccc(OCCCCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cncs3)cc2)C(C)(C)C)cc1.

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

The InChIKey is ZMAYDIZHIRHQSY-LFWISAHLSA-N. The full InChI is InChI=1S/C36H46N4O8S/c1-36(2,3)32(39-31(42)22-47-16-6-5-7-17-48-28-14-12-26(13-15-28)35(45)46-4)34(44)40-21-27(41)18-29(40)33(43)38-19-24-8-10-25(11-9-24)30-20-37-23-49-30/h8-15,20,23,27,29,32,41H,5-7,16-19,21-22H2,1-4H3,(H,38,43)(H,39,42)/t27-,29+,32-/m1/s1.

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

methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate has a molecular weight of 694.85 g/mol, XLogP of 3.97, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]pentoxy]benzoate is sourced from PubChem (CID 122422925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).