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

C31H41N3O5S — CID 18029194

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

tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029194) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029194
• Molecular Formula: C31H41N3O5S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.28
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C31H41N3O5S/c1-7-21-10-8-11-22(20-21)27(28(35)32-23-14-16-25(38-5)17-15-23)34(24-12-9-13-24)29(36)26(18-19-40-6)33-30(37)39-31(2,3)4/h7-8,10-11,14-17,20,24,26-27H,1,9,12-13,18-19H2,2-6H3,(H,32,35)(H,33,37)
• InChIKey: QTZDFJCEOUNSTB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029194) is tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CCC2)c1.

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

The InChIKey is QTZDFJCEOUNSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-7-21-10-8-11-22(20-21)27(28(35)32-23-14-16-25(38-5)17-15-23)34(24-12-9-13-24)29(36)26(18-19-40-6)33-30(37)39-31(2,3)4/h7-8,10-11,14-17,20,24,26-27H,1,9,12-13,18-19H2,2-6H3,(H,32,35)(H,33,37).

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

tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 567.75 g/mol, XLogP of 6.05, 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-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).