tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate

C38H51FN6O6 — CID 176580631

About tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate (PubChem CID 176580631) has the molecular formula C38H51FN6O6 and a molecular weight of 706.86 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
• PubChem CID: 176580631
• Molecular Formula: C38H51FN6O6
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.39
• IUPAC Name: tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
• SMILES: [H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCC(O[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)CC3)CC2)c1)c1ccccc1C(N)=O
• InChI: InChI=1S/C38H51FN6O6/c1-25-21-28(13-16-45(25)37(49)51-38(2,3)4)50-27-11-14-42(15-12-27)24-34(46)43-17-19-44(20-18-43)36(48)31-22-26(9-10-32(31)39)23-33(40)29-7-5-6-8-30(29)35(41)47/h5-10,22,25,27-28,40H,11-21,23-24H2,1-4H3,(H2,41,47)/b40-33+/t25-,28+/m0/s1
• InChIKey: IRFKWMZZFLFGFV-ITXYMHDCSA-N
• XLogP: 4.09
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate (CID 176580631) is tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate is [H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCC(O[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)CC3)CC2)c1)c1ccccc1C(N)=O.

What is the InChIKey of tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate?

The InChIKey is IRFKWMZZFLFGFV-ITXYMHDCSA-N. The full InChI is InChI=1S/C38H51FN6O6/c1-25-21-28(13-16-45(25)37(49)51-38(2,3)4)50-27-11-14-42(15-12-27)24-34(46)43-17-19-44(20-18-43)36(48)31-22-26(9-10-32(31)39)23-33(40)29-7-5-6-8-30(29)35(41)47/h5-10,22,25,27-28,40H,11-21,23-24H2,1-4H3,(H2,41,47)/b40-33+/t25-,28+/m0/s1.

What are the key properties of tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate?

tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate has a molecular weight of 706.86 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 176580631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).