tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C32H39N3O6 — CID 18066604

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18066604) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18066604
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cccc(C)c2C)N(C)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H39N3O6/c1-20-9-8-10-26(21(20)2)28(29(37)33-23-13-17-25(40-7)18-14-23)35(6)30(38)27(34-31(39)41-32(3,4)5)19-22-11-15-24(36)16-12-22/h8-18,27-28,36H,19H2,1-7H3,(H,33,37)(H,34,39)
• InChIKey: NKABRMAIONTMPY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18066604) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2C)N(C)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is NKABRMAIONTMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-20-9-8-10-26(21(20)2)28(29(37)33-23-13-17-25(40-7)18-14-23)35(6)30(38)27(34-31(39)41-32(3,4)5)19-22-11-15-24(36)16-12-22/h8-18,27-28,36H,19H2,1-7H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 5.29, 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-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18066604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).