2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid

C27H27FN4O4 — CID 24874636

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3ncc[nH]3)co2)cc1)C(=O)O
InChIInChI=1S/C27H27FN4O4/c1-3-19-13-21(28)10-16(2)24(19)25(33)32-22(26(34)35)11-17-4-6-20(7-5-17)23-12-18(15-36-23)14-31-27-29-8-9-30-27/h4-10,12-13,15,22H,3,11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31)
InChIKeyQROUERHPTNJGAY-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.72
Rot. Bonds10

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid (PubChem CID 24874636) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid
PubChem CID24874636
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3ncc[nH]3)co2)cc1)C(=O)O
InChIInChI=1S/C27H27FN4O4/c1-3-19-13-21(28)10-16(2)24(19)25(33)32-22(26(34)35)11-17-4-6-20(7-5-17)23-12-18(15-36-23)14-31-27-29-8-9-30-27/h4-10,12-13,15,22H,3,11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31)
InChIKeyQROUERHPTNJGAY-UHFFFAOYSA-N
XLogP4.72
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid (CID 24874636) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3ncc[nH]3)co2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid?
The InChIKey is QROUERHPTNJGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-3-19-13-21(28)10-16(2)24(19)25(33)32-22(26(34)35)11-17-4-6-20(7-5-17)23-12-18(15-36-23)14-31-27-29-8-9-30-27/h4-10,12-13,15,22H,3,11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid has a molecular weight of 490.54 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24874636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).