tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate

C31H40N4O5 — CID 18064214

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064214) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064214
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NCc2ccccc2)N(CCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H40N4O5/c1-6-8-20-35(29(38)25(18-19-26(32)36)34-30(39)40-31(3,4)5)27(24-16-14-22(7-2)15-17-24)28(37)33-21-23-12-10-9-11-13-23/h2,9-17,25,27H,6,8,18-21H2,1,3-5H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: FUSAEZLWXVRUNB-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18064214) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCc2ccccc2)N(CCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is FUSAEZLWXVRUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-6-8-20-35(29(38)25(18-19-26(32)36)34-30(39)40-31(3,4)5)27(24-16-14-22(7-2)15-17-24)28(37)33-21-23-12-10-9-11-13-23/h2,9-17,25,27H,6,8,18-21H2,1,3-5H3,(H2,32,36)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 548.68 g/mol, XLogP of 3.81, 13 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-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).