tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

C25H40N4O5 — CID 18060880

About tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18060880) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18060880
• Molecular Formula: C25H40N4O5
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.30
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(C)cc1C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H40N4O5/c1-8-9-14-27-22(31)21(18-11-10-16(2)15-17(18)3)29(7)23(32)19(12-13-20(26)30)28-24(33)34-25(4,5)6/h10-11,15,19,21H,8-9,12-14H2,1-7H3,(H2,26,30)(H,27,31)(H,28,33)
• InChIKey: DMIIEQPXYYCLHR-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	2.88
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-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18060880) is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)cc1C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is DMIIEQPXYYCLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-8-9-14-27-22(31)21(18-11-10-16(2)15-17(18)3)29(7)23(32)19(12-13-20(26)30)28-24(33)34-25(4,5)6/h10-11,15,19,21H,8-9,12-14H2,1-7H3,(H2,26,30)(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 476.62 g/mol, XLogP of 2.88, 11 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-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18060880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).