tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C28H39N3O5S — CID 18057424

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057424) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057424
• Molecular Formula: C28H39N3O5S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.26
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C28H39N3O5S/c1-8-19-9-11-20(12-10-19)24(25(32)29-21-13-15-22(35-7)16-14-21)31(18(2)3)26(33)23(17-37)30-27(34)36-28(4,5)6/h9-16,18,23-24,37H,8,17H2,1-7H3,(H,29,32)(H,30,34)
• InChIKey: INCCLGMWPBPTRZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 96.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057424) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C)cc1.

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

The InChIKey is INCCLGMWPBPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-8-19-9-11-20(12-10-19)24(25(32)29-21-13-15-22(35-7)16-14-21)31(18(2)3)26(33)23(17-37)30-27(34)36-28(4,5)6/h9-16,18,23-24,37H,8,17H2,1-7H3,(H,29,32)(H,30,34).

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

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 529.70 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).