tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

C32H44N4O6 — CID 18053989

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

tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053989) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053989
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C32H44N4O6/c1-7-9-10-11-19-36(30(39)26(21-27(33)37)35-31(40)42-32(3,4)5)28(23-14-12-13-22(8-2)20-23)29(38)34-24-15-17-25(41-6)18-16-24/h8,12-18,20,26,28H,2,7,9-11,19,21H2,1,3-6H3,(H2,33,37)(H,34,38)(H,35,40)
• InChIKey: RFGBZSZNDALBRE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053989) is tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is RFGBZSZNDALBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-7-9-10-11-19-36(30(39)26(21-27(33)37)35-31(40)42-32(3,4)5)28(23-14-12-13-22(8-2)20-23)29(38)34-24-15-17-25(41-6)18-16-24/h8,12-18,20,26,28H,2,7,9-11,19,21H2,1,3-6H3,(H2,33,37)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 580.73 g/mol, XLogP of 5.20, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).