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

C28H36N4O6 — CID 18050984

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

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050984) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050984
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)NCc2ccccc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2)ccc1O
• InChI: InChI=1S/C28H36N4O6/c1-17-14-19(10-13-22(17)33)24(25(35)30-16-18-8-6-5-7-9-18)32(20-11-12-20)26(36)21(15-23(29)34)31-27(37)38-28(2,3)4/h5-10,13-14,20-21,24,33H,11-12,15-16H2,1-4H3,(H2,29,34)(H,30,35)(H,31,37)
• InChIKey: AEYGOEKIJCAQQX-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050984) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate is Cc1cc(C(C(=O)NCc2ccccc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2)ccc1O.

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

The InChIKey is AEYGOEKIJCAQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-17-14-19(10-13-22(17)33)24(25(35)30-16-18-8-6-5-7-9-18)32(20-11-12-20)26(36)21(15-23(29)34)31-27(37)38-28(2,3)4/h5-10,13-14,20-21,24,33H,11-12,15-16H2,1-4H3,(H2,29,34)(H,30,35)(H,31,37).

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

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 524.62 g/mol, XLogP of 2.82, 10 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-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).