tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C28H39N3O5S — CID 18058218

About tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058218) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058218
• Molecular Formula: C28H39N3O5S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.26
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H39N3O5S/c1-17-10-9-11-18(2)22(17)30-24(33)23(19-12-14-20(32)15-13-19)31(27(3,4)5)25(34)21(16-37)29-26(35)36-28(6,7)8/h9-15,21,23,32,37H,16H2,1-8H3,(H,29,35)(H,30,33)
• InChIKey: GXDQUFRPTCATSM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058218) is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is GXDQUFRPTCATSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-17-10-9-11-18(2)22(17)30-24(33)23(19-12-14-20(32)15-13-19)31(27(3,4)5)25(34)21(16-37)29-26(35)36-28(6,7)8/h9-15,21,23,32,37H,16H2,1-8H3,(H,29,35)(H,30,33).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 529.70 g/mol, XLogP of 5.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).