tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate

C33H48N4O6 — CID 18054885

About tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054885) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054885
• Molecular Formula: C33H48N4O6
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.36
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O
• InChI: InChI=1S/C33H48N4O6/c1-7-8-9-10-11-14-20-37(31(41)26(21-27(34)38)36-32(42)43-33(4,5)6)28(24-18-15-17-23(3)29(24)39)30(40)35-25-19-13-12-16-22(25)2/h12-13,15-19,26,28,39H,7-11,14,20-21H2,1-6H3,(H2,34,38)(H,35,40)(H,36,42)
• InChIKey: SMUWRJGJGHZVSX-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054885) is tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is SMUWRJGJGHZVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O6/c1-7-8-9-10-11-14-20-37(31(41)26(21-27(34)38)36-32(42)43-33(4,5)6)28(24-18-15-17-23(3)29(24)39)30(40)35-25-19-13-12-16-22(25)2/h12-13,15-19,26,28,39H,7-11,14,20-21H2,1-6H3,(H2,34,38)(H,35,40)(H,36,42).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 5.65, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).