tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C29H37ClN4O4S — CID 18027497

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027497) has the molecular formula C29H37ClN4O4S and a molecular weight of 573.16 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027497
• Molecular Formula: C29H37ClN4O4S
• Molecular Weight: 573.16 g/mol
• Exact Mass: 572.22
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H37ClN4O4S/c1-7-20-11-13-21(14-12-20)25(26(35)33-24-19(2)9-8-10-22(24)30)34(17-16-31)27(36)23(15-18-39-6)32-28(37)38-29(3,4)5/h8-14,23,25H,7,15,17-18H2,1-6H3,(H,32,37)(H,33,35)
• InChIKey: XQBHMAPCXNXFED-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.16
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027497) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XQBHMAPCXNXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O4S/c1-7-20-11-13-21(14-12-20)25(26(35)33-24-19(2)9-8-10-22(24)30)34(17-16-31)27(36)23(15-18-39-6)32-28(37)38-29(3,4)5/h8-14,23,25H,7,15,17-18H2,1-6H3,(H,32,37)(H,33,35).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 573.16 g/mol, XLogP of 5.89, 11 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-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).