tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H36ClN3O4S — CID 18057032

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057032) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057032
• Molecular Formula: C27H36ClN3O4S
• Molecular Weight: 534.12 g/mol
• Exact Mass: 533.21
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1
• InChI: InChI=1S/C27H36ClN3O4S/c1-7-14-31(25(33)21(16-36)29-26(34)35-27(4,5)6)23(19-12-8-10-17(2)15-19)24(32)30-22-18(3)11-9-13-20(22)28/h8-13,15,21,23,36H,7,14,16H2,1-6H3,(H,29,34)(H,30,32)
• InChIKey: UFUHTXPYSPYZEF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.12
LogP ≤ 5	5.70
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-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057032) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is UFUHTXPYSPYZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-7-14-31(25(33)21(16-36)29-26(34)35-27(4,5)6)23(19-12-8-10-17(2)15-19)24(32)30-22-18(3)11-9-13-20(22)28/h8-13,15,21,23,36H,7,14,16H2,1-6H3,(H,29,34)(H,30,32).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 534.12 g/mol, XLogP of 5.70, 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-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).