N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide

C26H29FN4O4 — CID 650411

IUPACN'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide
SMILESCc1cc(NC(=O)CCCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(F)cc2)no1
InChIInChI=1S/C26H29FN4O4/c1-19-16-23(30-35-19)29-24(32)8-5-9-26(34)31(17-21-10-12-22(27)13-11-21)18-25(33)28-15-14-20-6-3-2-4-7-20/h2-4,6-7,10-13,16H,5,8-9,14-15,17-18H2,1H3,(H,28,33)(H,29,30,32)
InChIKeyGTHCUPOOKFAGRW-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.62
Rot. Bonds12

About N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide

N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide (PubChem CID 650411) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide
PubChem CID650411
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC NameN'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide
SMILESCc1cc(NC(=O)CCCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(F)cc2)no1
InChIInChI=1S/C26H29FN4O4/c1-19-16-23(30-35-19)29-24(32)8-5-9-26(34)31(17-21-10-12-22(27)13-11-21)18-25(33)28-15-14-20-6-3-2-4-7-20/h2-4,6-7,10-13,16H,5,8-9,14-15,17-18H2,1H3,(H,28,33)(H,29,30,32)
InChIKeyGTHCUPOOKFAGRW-UHFFFAOYSA-N
XLogP3.62
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide (CID 650411) is N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide is Cc1cc(NC(=O)CCCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(F)cc2)no1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide?
The InChIKey is GTHCUPOOKFAGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-19-16-23(30-35-19)29-24(32)8-5-9-26(34)31(17-21-10-12-22(27)13-11-21)18-25(33)28-15-14-20-6-3-2-4-7-20/h2-4,6-7,10-13,16H,5,8-9,14-15,17-18H2,1H3,(H,28,33)(H,29,30,32).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide?
N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide has a molecular weight of 480.54 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]pentanediamide is sourced from PubChem (CID 650411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).