tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate

C26H38N4O5 — CID 18050559

About tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050559) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050559
• Molecular Formula: C26H38N4O5
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.28
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-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)c1cccc(C=C)c1
• InChI: InChI=1S/C26H38N4O5/c1-9-14-30(23(33)19(16-20(27)31)28-24(34)35-26(6,7)8)21(22(32)29-25(3,4)5)18-13-11-12-17(10-2)15-18/h9-13,15,19,21H,1-2,14,16H2,3-8H3,(H2,27,31)(H,28,34)(H,29,32)
• InChIKey: PCTVFUIPQZUPPU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.07
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-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050559) is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-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-(3-ethenylphenyl)-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)c1cccc(C=C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is PCTVFUIPQZUPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-9-14-30(23(33)19(16-20(27)31)28-24(34)35-26(6,7)8)21(22(32)29-25(3,4)5)18-13-11-12-17(10-2)15-18/h9-13,15,19,21H,1-2,14,16H2,3-8H3,(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-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 3.07, 10 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-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).