tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate

C48H60FN11O6 — CID 176582676

About tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate

tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate (PubChem CID 176582676) has the molecular formula C48H60FN11O6 and a molecular weight of 906.08 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate
• PubChem CID: 176582676
• Molecular Formula: C48H60FN11O6
• Molecular Weight: 906.08 g/mol
• Exact Mass: 905.47
• IUPAC Name: tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate
• SMILES: [H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ncc(-c6cn(CC)cn6)cc5NC(=O)OC(C)(C)C)CC4)CC3)CC2)c1)c1ccccc1C(N)=O
• InChI: InChI=1S/C48H60FN11O6/c1-5-55-29-41(53-31-55)34-26-40(54-47(65)66-48(2,3)4)43(52-27-34)46(64)59-14-12-32(13-15-59)28-56-16-18-57(19-17-56)30-42(61)58-20-22-60(23-21-58)45(63)37-24-33(10-11-38(37)49)25-39(50)35-8-6-7-9-36(35)44(51)62/h6-11,24,26-27,29,31-32,50H,5,12-23,25,28,30H2,1-4H3,(H2,51,62)(H,54,65)/b50-39-
• InChIKey: FQDSHIFOFGXBFX-NCWJXMJBSA-N
• XLogP: 4.61
• TPSA: 203.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.08
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate (CID 176582676) is tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate is [H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ncc(-c6cn(CC)cn6)cc5NC(=O)OC(C)(C)C)CC4)CC3)CC2)c1)c1ccccc1C(N)=O.

What is the InChIKey of tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate?

The InChIKey is FQDSHIFOFGXBFX-NCWJXMJBSA-N. The full InChI is InChI=1S/C48H60FN11O6/c1-5-55-29-41(53-31-55)34-26-40(54-47(65)66-48(2,3)4)43(52-27-34)46(64)59-14-12-32(13-15-59)28-56-16-18-57(19-17-56)30-42(61)58-20-22-60(23-21-58)45(63)37-24-33(10-11-38(37)49)25-39(50)35-8-6-7-9-36(35)44(51)62/h6-11,24,26-27,29,31-32,50H,5,12-23,25,28,30H2,1-4H3,(H2,51,62)(H,54,65)/b50-39-.

What are the key properties of tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate?

tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate has a molecular weight of 906.08 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 176582676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).