2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid

C29H36FN5O4 — CID 69082403

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNC3=NCCC(=O)N3)CC2)cc1)C(=O)O
InChIInChI=1S/C29H36FN5O4/c1-3-21-16-22(30)14-18(2)26(21)27(37)33-24(28(38)39)15-19-4-6-23(7-5-19)35-12-9-20(10-13-35)17-32-29-31-11-8-25(36)34-29/h4-7,14,16,20,24H,3,8-13,15,17H2,1-2H3,(H,33,37)(H,38,39)(H2,31,32,34,36)
InChIKeyOLUYZIGXZQDCGD-UHFFFAOYSA-N
MW537.64 g/mol
LogP2.80
Rot. Bonds9

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 69082403) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid
PubChem CID69082403
Molecular FormulaC29H36FN5O4
Molecular Weight537.64 g/mol
Exact Mass537.28
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNC3=NCCC(=O)N3)CC2)cc1)C(=O)O
InChIInChI=1S/C29H36FN5O4/c1-3-21-16-22(30)14-18(2)26(21)27(37)33-24(28(38)39)15-19-4-6-23(7-5-19)35-12-9-20(10-13-35)17-32-29-31-11-8-25(36)34-29/h4-7,14,16,20,24H,3,8-13,15,17H2,1-2H3,(H,33,37)(H,38,39)(H2,31,32,34,36)
InChIKeyOLUYZIGXZQDCGD-UHFFFAOYSA-N
XLogP2.80
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid (CID 69082403) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNC3=NCCC(=O)N3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is OLUYZIGXZQDCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-3-21-16-22(30)14-18(2)26(21)27(37)33-24(28(38)39)15-19-4-6-23(7-5-19)35-12-9-20(10-13-35)17-32-29-31-11-8-25(36)34-29/h4-7,14,16,20,24H,3,8-13,15,17H2,1-2H3,(H,33,37)(H,38,39)(H2,31,32,34,36).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 537.64 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 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-[[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)amino]methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69082403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).