tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C30H43N3O4S — CID 18059490

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059490) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18059490
• Molecular Formula: C30H43N3O4S
• Molecular Weight: 541.76 g/mol
• Exact Mass: 541.30
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C30H43N3O4S/c1-10-30(8,9)33(27(35)24(18-38)32-28(36)37-29(5,6)7)25(22-16-15-19(2)21(4)17-22)26(34)31-23-14-12-11-13-20(23)3/h11-17,24-25,38H,10,18H2,1-9H3,(H,31,34)(H,32,36)
• InChIKey: NFLDPYVIFCURNQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.76
LogP ≤ 5	6.13
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-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059490) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)c(C)c1.

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

The InChIKey is NFLDPYVIFCURNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-10-30(8,9)33(27(35)24(18-38)32-28(36)37-29(5,6)7)25(22-16-15-19(2)21(4)17-22)26(34)31-23-14-12-11-13-20(23)3/h11-17,24-25,38H,10,18H2,1-9H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 541.76 g/mol, XLogP of 6.13, 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-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).