tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C26H41N3O5S — CID 18028089

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028089) has the molecular formula C26H41N3O5S and a molecular weight of 507.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028089
• Molecular Formula: C26H41N3O5S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.28
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NC(C)(C)C)c1cccc(C)c1O
• InChI: InChI=1S/C26H41N3O5S/c1-16-10-9-11-18(21(16)30)20(22(31)28-25(2,3)4)29(17-12-13-17)23(32)19(14-15-35-8)27-24(33)34-26(5,6)7/h9-11,17,19-20,30H,12-15H2,1-8H3,(H,27,33)(H,28,31)
• InChIKey: QXJVSPGIHUEBBH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028089) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NC(C)(C)C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QXJVSPGIHUEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5S/c1-16-10-9-11-18(21(16)30)20(22(31)28-25(2,3)4)29(17-12-13-17)23(32)19(14-15-35-8)27-24(33)34-26(5,6)7/h9-11,17,19-20,30H,12-15H2,1-8H3,(H,27,33)(H,28,31).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 507.70 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).