tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H38N4O6S — CID 155890791

About tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 155890791) has the molecular formula C27H38N4O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155890791
• Molecular Formula: C27H38N4O6S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.25
• IUPAC Name: tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c(O)c1
• InChI: InChI=1S/C27H38N4O6S/c1-15-21(38-14-29-15)16-8-9-17(20(33)10-16)12-28-23(34)19-11-18(32)13-31(19)24(35)22(26(2,3)4)30-25(36)37-27(5,6)7/h8-10,14,18-19,22,32-33H,11-13H2,1-7H3,(H,28,34)(H,30,36)
• InChIKey: PDOCCWHLWRKAHK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 155890791) is tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c(O)c1.

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

The InChIKey is PDOCCWHLWRKAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6S/c1-15-21(38-14-29-15)16-8-9-17(20(33)10-16)12-28-23(34)19-11-18(32)13-31(19)24(35)22(26(2,3)4)30-25(36)37-27(5,6)7/h8-10,14,18-19,22,32-33H,11-13H2,1-7H3,(H,28,34)(H,30,36).

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

tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 546.69 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155890791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).