[4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate

C33H36F3N3O7 — CID 10394405

About [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate

[4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 10394405) has the molecular formula C33H36F3N3O7 and a molecular weight of 643.66 g/mol. Its IUPAC name is [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 10394405
• Molecular Formula: C33H36F3N3O7
• Molecular Weight: 643.66 g/mol
• Exact Mass: 643.25
• IUPAC Name: [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)C(NC(=O)Cn1cc(Cc2ccc(OC(=O)C(C)(C)C)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C33H36F3N3O7/c1-20(2)27(28(41)33(34,35)36)38-26(40)18-39-17-23(15-21-11-13-24(14-12-21)46-30(43)32(3,4)5)16-25(29(39)42)37-31(44)45-19-22-9-7-6-8-10-22/h6-14,16-17,20,27H,15,18-19H2,1-5H3,(H,37,44)(H,38,40)
• InChIKey: ZWWQDBZOLREZSU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate (CID 10394405) is [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate is CC(C)C(NC(=O)Cn1cc(Cc2ccc(OC(=O)C(C)(C)C)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.

What is the InChIKey of [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is ZWWQDBZOLREZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O7/c1-20(2)27(28(41)33(34,35)36)38-26(40)18-39-17-23(15-21-11-13-24(14-12-21)46-30(43)32(3,4)5)16-25(29(39)42)37-31(44)45-19-22-9-7-6-8-10-22/h6-14,16-17,20,27H,15,18-19H2,1-5H3,(H,37,44)(H,38,40).

What are the key properties of [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate?

[4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 643.66 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10394405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).