tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate

C27H32N4O6S — CID 57278859

About tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate

tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate (PubChem CID 57278859) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
• PubChem CID: 57278859
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)C(=O)c2csc(N)n2)cc1)CC(O)COc1ccccc1
• InChI: InChI=1S/C27H32N4O6S/c1-27(2,3)37-26(35)31(15-20(32)16-36-21-7-5-4-6-8-21)14-13-18-9-11-19(12-10-18)29-24(34)23(33)22-17-38-25(28)30-22/h4-12,17,20,32H,13-16H2,1-3H3,(H2,28,30)(H,29,34)
• InChIKey: ZJLBELNIRAVQBY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 144.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate (CID 57278859) is tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)C(=O)c2csc(N)n2)cc1)CC(O)COc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?

The InChIKey is ZJLBELNIRAVQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-27(2,3)37-26(35)31(15-20(32)16-36-21-7-5-4-6-8-21)14-13-18-9-11-19(12-10-18)29-24(34)23(33)22-17-38-25(28)30-22/h4-12,17,20,32H,13-16H2,1-3H3,(H2,28,30)(H,29,34).

What are the key properties of tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?

tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate has a molecular weight of 540.64 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate is sourced from PubChem (CID 57278859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).