tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H35ClN4O5 — CID 18044537

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044537) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18044537
• Molecular Formula: C28H35ClN4O5
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.23
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: Cc1cccc(Cl)c1NC(=O)C(c1ccc(O)cc1)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35ClN4O5/c1-17(2)16-22(31-27(37)38-28(4,5)6)26(36)33(15-14-30)24(19-10-12-20(34)13-11-19)25(35)32-23-18(3)8-7-9-21(23)29/h7-13,17,22,24,34H,15-16H2,1-6H3,(H,31,37)(H,32,35)
• InChIKey: PSTMSWSZIOPXPE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
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-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044537) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1ccc(O)cc1)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

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

The InChIKey is PSTMSWSZIOPXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O5/c1-17(2)16-22(31-27(37)38-28(4,5)6)26(36)33(15-14-30)24(19-10-12-20(34)13-11-19)25(35)32-23-18(3)8-7-9-21(23)29/h7-13,17,22,24,34H,15-16H2,1-6H3,(H,31,37)(H,32,35).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 543.06 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 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-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).