tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H43N3O4S — CID 18030885

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030885) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030885
• Molecular Formula: C32H43N3O4S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.30
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C32H43N3O4S/c1-10-23-17-13-14-18-24(23)27(28(36)33-25-19-15-12-16-22(25)3)35(32(7,8)11-2)29(37)26(20-21-40-9)34-30(38)39-31(4,5)6/h1,12-19,26-27H,11,20-21H2,2-9H3,(H,33,36)(H,34,38)
• InChIKey: WJXJLZCEQFMYDN-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030885) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)CC.

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

The InChIKey is WJXJLZCEQFMYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-10-23-17-13-14-18-24(23)27(28(36)33-25-19-15-12-16-22(25)3)35(32(7,8)11-2)29(37)26(20-21-40-9)34-30(38)39-31(4,5)6/h1,12-19,26-27H,11,20-21H2,2-9H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 565.78 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).