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

C34H48N4O5 — CID 18054839

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

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054839) has the molecular formula C34H48N4O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054839
• Molecular Formula: C34H48N4O5
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.36
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCc2ccccc2)N(CCCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C34H48N4O5/c1-6-8-9-10-11-15-21-38(32(41)28(23-29(35)39)37-33(42)43-34(3,4)5)30(27-20-16-19-25(7-2)22-27)31(40)36-24-26-17-13-12-14-18-26/h7,12-14,16-20,22,28,30H,2,6,8-11,15,21,23-24H2,1,3-5H3,(H2,35,39)(H,36,40)(H,37,42)
• InChIKey: WYCHLFPSDPKWGF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	5.64
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-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054839) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCc2ccccc2)N(CCCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is WYCHLFPSDPKWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O5/c1-6-8-9-10-11-15-21-38(32(41)28(23-29(35)39)37-33(42)43-34(3,4)5)30(27-20-16-19-25(7-2)22-27)31(40)36-24-26-17-13-12-14-18-26/h7,12-14,16-20,22,28,30H,2,6,8-11,15,21,23-24H2,1,3-5H3,(H2,35,39)(H,36,40)(H,37,42).

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

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 592.78 g/mol, XLogP of 5.64, 17 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-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).