tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H32ClN3O4S — CID 18027062

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027062) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027062
• Molecular Formula: C27H32ClN3O4S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.18
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1
• InChI: InChI=1S/C27H32ClN3O4S/c1-7-31(25(33)21(16-17-36-6)29-26(34)35-27(3,4)5)23(19-13-9-8-10-14-19)24(32)30-22-18(2)12-11-15-20(22)28/h1,8-15,21,23H,16-17H2,2-6H3,(H,29,34)(H,30,32)
• InChIKey: XQXYFVOJTBLVOF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027062) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XQXYFVOJTBLVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-7-31(25(33)21(16-17-36-6)29-26(34)35-27(3,4)5)23(19-13-9-8-10-14-19)24(32)30-22-18(2)12-11-15-20(22)28/h1,8-15,21,23H,16-17H2,2-6H3,(H,29,34)(H,30,32).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 530.09 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).