tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H36N4O5S — CID 18027394

About tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027394) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027394
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cccc(C)c2)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H36N4O5S/c1-19-8-7-9-20(18-19)24(25(33)30-21-10-12-22(36-5)13-11-21)32(16-15-29)26(34)23(14-17-38-6)31-27(35)37-28(2,3)4/h7-13,18,23-24H,14,16-17H2,1-6H3,(H,30,33)(H,31,35)
• InChIKey: QDSJDJOBWGENRK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027394) is tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QDSJDJOBWGENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-19-8-7-9-20(18-19)24(25(33)30-21-10-12-22(36-5)13-11-21)32(16-15-29)26(34)23(14-17-38-6)31-27(35)37-28(2,3)4/h7-13,18,23-24H,14,16-17H2,1-6H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 540.69 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).