tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

C26H43N3O4 — CID 18019615

About tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019615) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18019615
• Molecular Formula: C26H43N3O4
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.33
• IUPAC Name: tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
• SMILES: CCCCNC(=O)C(c1cc(C)ccc1C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C26H43N3O4/c1-10-12-15-27-23(31)22(20-16-18(3)13-14-19(20)4)29(26(8,9)11-2)21(30)17-28-24(32)33-25(5,6)7/h13-14,16,22H,10-12,15,17H2,1-9H3,(H,27,31)(H,28,32)
• InChIKey: PSTQAHAOHWTVAT-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019615) is tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is CCCCNC(=O)C(c1cc(C)ccc1C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

The InChIKey is PSTQAHAOHWTVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-10-12-15-27-23(31)22(20-16-18(3)13-14-19(20)4)29(26(8,9)11-2)21(30)17-28-24(32)33-25(5,6)7/h13-14,16,22H,10-12,15,17H2,1-9H3,(H,27,31)(H,28,32).

What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).