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

C29H29FN4O4 — CID 68945540

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2ncc(CNc3cc(C)ccn3)o2)cc1)C(=O)O
InChIInChI=1S/C29H29FN4O4/c1-4-20-14-22(30)12-18(3)26(20)27(35)34-24(29(36)37)13-19-5-7-21(8-6-19)28-33-16-23(38-28)15-32-25-11-17(2)9-10-31-25/h5-12,14,16,24H,4,13,15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37)
InChIKeyACRSWTWNNAPOND-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.09
Rot. Bonds10

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

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid (PubChem CID 68945540) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid
PubChem CID68945540
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2ncc(CNc3cc(C)ccn3)o2)cc1)C(=O)O
InChIInChI=1S/C29H29FN4O4/c1-4-20-14-22(30)12-18(3)26(20)27(35)34-24(29(36)37)13-19-5-7-21(8-6-19)28-33-16-23(38-28)15-32-25-11-17(2)9-10-31-25/h5-12,14,16,24H,4,13,15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37)
InChIKeyACRSWTWNNAPOND-UHFFFAOYSA-N
XLogP5.09
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.09
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-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid (CID 68945540) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2ncc(CNc3cc(C)ccn3)o2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid?
The InChIKey is ACRSWTWNNAPOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-4-20-14-22(30)12-18(3)26(20)27(35)34-24(29(36)37)13-19-5-7-21(8-6-19)28-33-16-23(38-28)15-32-25-11-17(2)9-10-31-25/h5-12,14,16,24H,4,13,15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid has a molecular weight of 516.57 g/mol, XLogP of 5.09, 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-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 68945540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).