tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C34H43N3O6 — CID 18068658

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068658) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18068658
• Molecular Formula: C34H43N3O6
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.32
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)c(C)c1
• InChI: InChI=1S/C34H43N3O6/c1-8-18-37(32(41)27(35-33(42)43-34(5,6)7)20-24-12-15-26(38)16-13-24)30(25-14-17-28(39)23(4)19-25)31(40)36-29-21(2)10-9-11-22(29)3/h9-17,19,27,30,38-39H,8,18,20H2,1-7H3,(H,35,42)(H,36,40)
• InChIKey: VQAJWUXCUZFJRJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068658) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is VQAJWUXCUZFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-8-18-37(32(41)27(35-33(42)43-34(5,6)7)20-24-12-15-26(38)16-13-24)30(25-14-17-28(39)23(4)19-25)31(40)36-29-21(2)10-9-11-22(29)3/h9-17,19,27,30,38-39H,8,18,20H2,1-7H3,(H,35,42)(H,36,40).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 589.73 g/mol, XLogP of 6.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).