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

C30H41N3O4S — CID 18057768

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

tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057768) has the molecular formula C30H41N3O4S and a molecular weight of 539.74 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057768
• Molecular Formula: C30H41N3O4S
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.28
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CCC2)c1C
• InChI: InChI=1S/C30H41N3O4S/c1-18-11-9-16-23(21(18)4)26(27(34)32-25-19(2)12-8-13-20(25)3)33(22-14-10-15-22)28(35)24(17-38)31-29(36)37-30(5,6)7/h8-9,11-13,16,22,24,26,38H,10,14-15,17H2,1-7H3,(H,31,36)(H,32,34)
• InChIKey: QFEGPNDCSNBEMS-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	5.80
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-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057768) is tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CCC2)c1C.

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

The InChIKey is QFEGPNDCSNBEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4S/c1-18-11-9-16-23(21(18)4)26(27(34)32-25-19(2)12-8-13-20(25)3)33(22-14-10-15-22)28(35)24(17-38)31-29(36)37-30(5,6)7/h8-9,11-13,16,22,24,26,38H,10,14-15,17H2,1-7H3,(H,31,36)(H,32,34).

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

tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 539.74 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).