tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H53N3O4S — CID 18032093

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18032093) has the molecular formula C31H53N3O4S and a molecular weight of 563.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18032093
• Molecular Formula: C31H53N3O4S
• Molecular Weight: 563.85 g/mol
• Exact Mass: 563.38
• IUPAC Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C
• InChI: InChI=1S/C31H53N3O4S/c1-10-11-12-13-14-15-19-34(29(36)26(18-20-39-9)33-30(37)38-31(6,7)8)27(28(35)32-22(2)3)25-17-16-23(4)21-24(25)5/h16-17,21-22,26-27H,10-15,18-20H2,1-9H3,(H,32,35)(H,33,37)
• InChIKey: KDPSSOAUPZFAGZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.85
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18032093) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KDPSSOAUPZFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O4S/c1-10-11-12-13-14-15-19-34(29(36)26(18-20-39-9)33-30(37)38-31(6,7)8)27(28(35)32-22(2)3)25-17-16-23(4)21-24(25)5/h16-17,21-22,26-27H,10-15,18-20H2,1-9H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 563.85 g/mol, XLogP of 6.70, 16 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-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18032093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).