tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate

C33H46N4O5 — CID 18065384

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065384) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065384
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCc2ccccc2)N(CCCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H46N4O5/c1-6-8-9-13-21-37(31(40)27(19-20-28(34)38)36-32(41)42-33(3,4)5)29(26-18-14-17-24(7-2)22-26)30(39)35-23-25-15-11-10-12-16-25/h7,10-12,14-18,22,27,29H,2,6,8-9,13,19-21,23H2,1,3-5H3,(H2,34,38)(H,35,39)(H,36,41)
• InChIKey: LIDJYSXLAFTPDE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	5.25
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-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065384) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCc2ccccc2)N(CCCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is LIDJYSXLAFTPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-6-8-9-13-21-37(31(40)27(19-20-28(34)38)36-32(41)42-33(3,4)5)29(26-18-14-17-24(7-2)22-26)30(39)35-23-25-15-11-10-12-16-25/h7,10-12,14-18,22,27,29H,2,6,8-9,13,19-21,23H2,1,3-5H3,(H2,34,38)(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 578.75 g/mol, XLogP of 5.25, 16 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-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).