tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate

C26H40N4O5 — CID 18050679

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

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050679) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050679
• Molecular Formula: C26H40N4O5
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.30
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C
• InChI: InChI=1S/C26H40N4O5/c1-10-13-30(23(33)19(15-20(27)31)28-24(34)35-26(7,8)9)21(22(32)29-25(4,5)6)18-14-16(2)11-12-17(18)3/h10-12,14,19,21H,1,13,15H2,2-9H3,(H2,27,31)(H,28,34)(H,29,32)
• InChIKey: LRNUKPMEAYHVBE-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050679) is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C.

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

The InChIKey is LRNUKPMEAYHVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-10-13-30(23(33)19(15-20(27)31)28-24(34)35-26(7,8)9)21(22(32)29-25(4,5)6)18-14-16(2)11-12-17(18)3/h10-12,14,19,21H,1,13,15H2,2-9H3,(H2,27,31)(H,28,34)(H,29,32).

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

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).