tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C24H36N4O5S — CID 18027355

About tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027355) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027355
• Molecular Formula: C24H36N4O5S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.24
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H36N4O5S/c1-6-7-14-26-21(30)20(17-10-8-9-11-19(17)29)28(15-13-25)22(31)18(12-16-34-5)27-23(32)33-24(2,3)4/h8-11,18,20,29H,6-7,12,14-16H2,1-5H3,(H,26,30)(H,27,32)
• InChIKey: HJYZWTCRIHPQKC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027355) is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HJYZWTCRIHPQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5S/c1-6-7-14-26-21(30)20(17-10-8-9-11-19(17)29)28(15-13-25)22(31)18(12-16-34-5)27-23(32)33-24(2,3)4/h8-11,18,20,29H,6-7,12,14-16H2,1-5H3,(H,26,30)(H,27,32).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 492.64 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).