tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

C32H46N4O5 — CID 18064844

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064844) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064844
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C32H46N4O5/c1-7-8-12-17-36(30(39)26(15-16-27(33)37)35-31(40)41-32(4,5)6)28(25-19-22(2)18-23(3)20-25)29(38)34-21-24-13-10-9-11-14-24/h9-11,13-14,18-20,26,28H,7-8,12,15-17,21H2,1-6H3,(H2,33,37)(H,34,38)(H,35,40)
• InChIKey: FBAHOTFXUHSJNR-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
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-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18064844) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is FBAHOTFXUHSJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-7-8-12-17-36(30(39)26(15-16-27(33)37)35-31(40)41-32(4,5)6)28(25-19-22(2)18-23(3)20-25)29(38)34-21-24-13-10-9-11-14-24/h9-11,13-14,18-20,26,28H,7-8,12,15-17,21H2,1-6H3,(H2,33,37)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 566.74 g/mol, XLogP of 4.84, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).