tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H37N3O5S — CID 18027634

About tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027634) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027634
• Molecular Formula: C28H37N3O5S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.25
• IUPAC Name: tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1
• InChI: InChI=1S/C28H37N3O5S/c1-7-18-31(26(33)23(17-19-37-6)30-27(34)36-28(2,3)4)24(20-11-9-8-10-12-20)25(32)29-21-13-15-22(35-5)16-14-21/h7-16,23-24H,1,17-19H2,2-6H3,(H,29,32)(H,30,34)
• InChIKey: LPVDTZHPASGZGI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027634) is tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LPVDTZHPASGZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-7-18-31(26(33)23(17-19-37-6)30-27(34)36-28(2,3)4)24(20-11-9-8-10-12-20)25(32)29-21-13-15-22(35-5)16-14-21/h7-16,23-24H,1,17-19H2,2-6H3,(H,29,32)(H,30,34).

What are the key properties of tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 527.69 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).