3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

C30H35FN2O4 — CID 59529303

IUPAC3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1cc(F)ccc1-c1cc(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C2CCCCC2)c(C)o1
InChIInChI=1S/C30H35FN2O4/c1-19-17-23(31)11-14-25(19)27-18-26(20(2)37-27)29(21-7-5-4-6-8-21)32-24-12-9-22(10-13-24)30(36)33(3)16-15-28(34)35/h9-14,17-18,21,29,32H,4-8,15-16H2,1-3H3,(H,34,35)
InChIKeyBUSZQFOLUMVIRK-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.98
Rot. Bonds9

About 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 59529303) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID59529303
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1cc(F)ccc1-c1cc(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C2CCCCC2)c(C)o1
InChIInChI=1S/C30H35FN2O4/c1-19-17-23(31)11-14-25(19)27-18-26(20(2)37-27)29(21-7-5-4-6-8-21)32-24-12-9-22(10-13-24)30(36)33(3)16-15-28(34)35/h9-14,17-18,21,29,32H,4-8,15-16H2,1-3H3,(H,34,35)
InChIKeyBUSZQFOLUMVIRK-UHFFFAOYSA-N
XLogP6.98
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 59529303) is 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is Cc1cc(F)ccc1-c1cc(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C2CCCCC2)c(C)o1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is BUSZQFOLUMVIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-19-17-23(31)11-14-25(19)27-18-26(20(2)37-27)29(21-7-5-4-6-8-21)32-24-12-9-22(10-13-24)30(36)33(3)16-15-28(34)35/h9-14,17-18,21,29,32H,4-8,15-16H2,1-3H3,(H,34,35).
What are the key properties of 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 506.62 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59529303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).