tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate

C28H47N3O4 — CID 18014109

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014109) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18014109
• Molecular Formula: C28H47N3O4
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.36
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C28H47N3O4/c1-11-12-13-14-15-31(25(33)21(4)29-26(34)35-28(8,9)10)23(24(32)30-27(5,6)7)22-17-19(2)16-20(3)18-22/h16-18,21,23H,11-15H2,1-10H3,(H,29,34)(H,30,32)
• InChIKey: IIDXMZUTDBPRMO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.58
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-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (CID 18014109) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is CCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is IIDXMZUTDBPRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-11-12-13-14-15-31(25(33)21(4)29-26(34)35-28(8,9)10)23(24(32)30-27(5,6)7)22-17-19(2)16-20(3)18-22/h16-18,21,23H,11-15H2,1-10H3,(H,29,34)(H,30,32).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 489.70 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).