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

C28H39N3O5S — CID 18058788

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

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058788) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[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-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058788
• Molecular Formula: C28H39N3O5S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.26
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)cc1
• InChI: InChI=1S/C28H39N3O5S/c1-8-19(4)31(26(34)22(16-37)29-27(35)36-28(5,6)7)24(20-12-14-21(32)15-13-20)25(33)30-23-17(2)10-9-11-18(23)3/h9-15,19,22,24,32,37H,8,16H2,1-7H3,(H,29,35)(H,30,33)
• InChIKey: RNKZRQJCDFRCQG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• 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-[butan-2-yl-[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-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058788) is tert-butyl N-[1-[butan-2-yl-[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-[butan-2-yl-[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-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCC(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)cc1.

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

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

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

tert-butyl N-[1-[butan-2-yl-[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, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).