tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C29H41N3O4S — CID 18058950

About tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058950) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058950
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-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)Nc1ccccc1C)c1cc(C)ccc1C
• InChI: InChI=1S/C29H41N3O4S/c1-9-21(5)32(27(34)24(17-37)31-28(35)36-29(6,7)8)25(22-16-18(2)14-15-19(22)3)26(33)30-23-13-11-10-12-20(23)4/h10-16,21,24-25,37H,9,17H2,1-8H3,(H,30,33)(H,31,35)
• InChIKey: XCFFBNZQVBWTBY-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058950) is tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-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)Nc1ccccc1C)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is XCFFBNZQVBWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-9-21(5)32(27(34)24(17-37)31-28(35)36-29(6,7)8)25(22-16-18(2)14-15-19(22)3)26(33)30-23-13-11-10-12-20(23)4/h10-16,21,24-25,37H,9,17H2,1-8H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 527.73 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).