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

C30H30F3N3O7 — CID 10438569

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

[3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate (PubChem CID 10438569) has the molecular formula C30H30F3N3O7 and a molecular weight of 601.58 g/mol. Its IUPAC name is [3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate
• PubChem CID: 10438569
• Molecular Formula: C30H30F3N3O7
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.20
• IUPAC Name: [3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2)c1
• InChI: InChI=1S/C30H30F3N3O7/c1-18(2)26(27(39)30(31,32)33)35-25(38)16-36-15-22(12-21-10-7-11-23(13-21)43-19(3)37)14-24(28(36)40)34-29(41)42-17-20-8-5-4-6-9-20/h4-11,13-15,18,26H,12,16-17H2,1-3H3,(H,34,41)(H,35,38)
• InChIKey: LLIPPYPYLGONNE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	4.39
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 [3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate?

The IUPAC name of [3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate (CID 10438569) is [3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate.

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

The canonical SMILES for [3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate is CC(=O)Oc1cccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2)c1.

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

The InChIKey is LLIPPYPYLGONNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O7/c1-18(2)26(27(39)30(31,32)33)35-25(38)16-36-15-22(12-21-10-7-11-23(13-21)43-19(3)37)14-24(28(36)40)34-29(41)42-17-20-8-5-4-6-9-20/h4-11,13-15,18,26H,12,16-17H2,1-3H3,(H,34,41)(H,35,38).

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

[3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate has a molecular weight of 601.58 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]phenyl] acetate is sourced from PubChem (CID 10438569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).