tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate

C37H53N5O7S — CID 170976050

About tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate

tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate (PubChem CID 170976050) has the molecular formula C37H53N5O7S and a molecular weight of 711.93 g/mol. Its IUPAC name is tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate
• PubChem CID: 170976050
• Molecular Formula: C37H53N5O7S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.37
• IUPAC Name: tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCCCCCCNC(=O)OC(C)(C)C)no2)C(C)C)cc1
• InChI: InChI=1S/C37H53N5O7S/c1-24(2)32(30-20-31(41-49-30)47-18-12-10-8-7-9-11-17-38-36(46)48-37(4,5)6)35(45)42-22-28(43)19-29(42)34(44)39-21-26-13-15-27(16-14-26)33-25(3)40-23-50-33/h13-16,20,23-24,28-29,32,43H,7-12,17-19,21-22H2,1-6H3,(H,38,46)(H,39,44)/t28-,29+,32-/m1/s1
• InChIKey: HROLGLJYOIDZJK-VQCQPQSOSA-N
• XLogP: 6.37
• TPSA: 156.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	6.37
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 tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate?

The IUPAC name of tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate (CID 170976050) is tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate?

The canonical SMILES for tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCCCCCCNC(=O)OC(C)(C)C)no2)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate?

The InChIKey is HROLGLJYOIDZJK-VQCQPQSOSA-N. The full InChI is InChI=1S/C37H53N5O7S/c1-24(2)32(30-20-31(41-49-30)47-18-12-10-8-7-9-11-17-38-36(46)48-37(4,5)6)35(45)42-22-28(43)19-29(42)34(44)39-21-26-13-15-27(16-14-26)33-25(3)40-23-50-33/h13-16,20,23-24,28-29,32,43H,7-12,17-19,21-22H2,1-6H3,(H,38,46)(H,39,44)/t28-,29+,32-/m1/s1.

What are the key properties of tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate?

tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate has a molecular weight of 711.93 g/mol, XLogP of 6.37, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate is sourced from PubChem (CID 170976050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).