tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C29H41N3O5S — CID 18059014

About tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059014) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18059014
• Molecular Formula: C29H41N3O5S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.28
• IUPAC Name: tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C
• InChI: InChI=1S/C29H41N3O5S/c1-7-8-11-18-32(27(34)24(19-38)31-28(35)37-29(3,4)5)25(23-13-10-9-12-20(23)2)26(33)30-21-14-16-22(36-6)17-15-21/h9-10,12-17,24-25,38H,7-8,11,18-19H2,1-6H3,(H,30,33)(H,31,35)
• InChIKey: QOBCUQAAJTYWCT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059014) is tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is QOBCUQAAJTYWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-7-8-11-18-32(27(34)24(19-38)31-28(35)37-29(3,4)5)25(23-13-10-9-12-20(23)2)26(33)30-21-14-16-22(36-6)17-15-21/h9-10,12-17,24-25,38H,7-8,11,18-19H2,1-6H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 543.73 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).