2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid

C28H29FN4O4 — CID 24873346

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C28H29FN4O4/c1-3-19-14-21(29)12-17(2)25(19)26(34)33-23(28(35)36)13-18-7-9-20(10-8-18)27-32-22(16-37-27)15-31-24-6-4-5-11-30-24/h4-12,14,22-23H,3,13,15-16H2,1-2H3,(H,30,31)(H,33,34)(H,35,36)
InChIKeyQTYQPRWMQYTLBI-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.77
Rot. Bonds10

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid (PubChem CID 24873346) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
PubChem CID24873346
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C28H29FN4O4/c1-3-19-14-21(29)12-17(2)25(19)26(34)33-23(28(35)36)13-18-7-9-20(10-8-18)27-32-22(16-37-27)15-31-24-6-4-5-11-30-24/h4-12,14,22-23H,3,13,15-16H2,1-2H3,(H,30,31)(H,33,34)(H,35,36)
InChIKeyQTYQPRWMQYTLBI-UHFFFAOYSA-N
XLogP3.77
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid (CID 24873346) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The InChIKey is QTYQPRWMQYTLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-3-19-14-21(29)12-17(2)25(19)26(34)33-23(28(35)36)13-18-7-9-20(10-8-18)27-32-22(16-37-27)15-31-24-6-4-5-11-30-24/h4-12,14,22-23H,3,13,15-16H2,1-2H3,(H,30,31)(H,33,34)(H,35,36).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid has a molecular weight of 504.56 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24873346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).