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

C28H26F3N3O7 — CID 11757806

IUPAC3-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H26F3N3O7/c1-16(2)23(24(36)28(29,30)31)33-22(35)14-34-21(18-9-6-10-19(13-18)26(38)39)12-11-20(25(34)37)32-27(40)41-15-17-7-4-3-5-8-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,40)(H,33,35)(H,38,39)
InChIKeyFECSXOBPNUYCBT-UHFFFAOYSA-N
MW573.52 g/mol
LogP4.23
Rot. Bonds10

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

3-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid (PubChem CID 11757806) has the molecular formula C28H26F3N3O7 and a molecular weight of 573.52 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)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid
PubChem CID11757806
Molecular FormulaC28H26F3N3O7
Molecular Weight573.52 g/mol
Exact Mass573.17
IUPAC Name3-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H26F3N3O7/c1-16(2)23(24(36)28(29,30)31)33-22(35)14-34-21(18-9-6-10-19(13-18)26(38)39)12-11-20(25(34)37)32-27(40)41-15-17-7-4-3-5-8-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,40)(H,33,35)(H,38,39)
InChIKeyFECSXOBPNUYCBT-UHFFFAOYSA-N
XLogP4.23
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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)-2-pyridinyl]benzoic acid?
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)-2-pyridinyl]benzoic acid (CID 11757806) is 3-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid.
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)-2-pyridinyl]benzoic acid?
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)-2-pyridinyl]benzoic acid is CC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
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)-2-pyridinyl]benzoic acid?
The InChIKey is FECSXOBPNUYCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O7/c1-16(2)23(24(36)28(29,30)31)33-22(35)14-34-21(18-9-6-10-19(13-18)26(38)39)12-11-20(25(34)37)32-27(40)41-15-17-7-4-3-5-8-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,40)(H,33,35)(H,38,39).
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)-2-pyridinyl]benzoic acid?
3-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid has a molecular weight of 573.52 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 11757806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).