3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid

C27H31FN2O4 — CID 68629306

IUPAC3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C2CCCCC2)oc2cc(F)ccc12
InChIInChI=1S/C27H31FN2O4/c1-17-22-13-10-20(28)16-23(22)34-26(17)25(18-6-4-3-5-7-18)29-21-11-8-19(9-12-21)27(33)30(2)15-14-24(31)32/h8-13,16,18,25,29H,3-7,14-15H2,1-2H3,(H,31,32)
InChIKeyDCGNZVZBPHTRRY-UHFFFAOYSA-N
MW466.55 g/mol
LogP6.16
Rot. Bonds8

About 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 68629306) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID68629306
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C2CCCCC2)oc2cc(F)ccc12
InChIInChI=1S/C27H31FN2O4/c1-17-22-13-10-20(28)16-23(22)34-26(17)25(18-6-4-3-5-7-18)29-21-11-8-19(9-12-21)27(33)30(2)15-14-24(31)32/h8-13,16,18,25,29H,3-7,14-15H2,1-2H3,(H,31,32)
InChIKeyDCGNZVZBPHTRRY-UHFFFAOYSA-N
XLogP6.16
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529303
3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777368
ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66778108
ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate
CID 66778821
fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
CID 143859259
3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 67490732
ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66777783
3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529400
3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66778772
N-[cyclopentyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 143859293
fluoro 3-[[6-[[cyclohexyl-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-3-carbonyl]-methylamino]propanoate
CID 143859256
methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate
CID 66777793

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid (CID 68629306) is 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid is Cc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C2CCCCC2)oc2cc(F)ccc12.
What is the InChIKey of 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is DCGNZVZBPHTRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-17-22-13-10-20(28)16-23(22)34-26(17)25(18-6-4-3-5-7-18)29-21-11-8-19(9-12-21)27(33)30(2)15-14-24(31)32/h8-13,16,18,25,29H,3-7,14-15H2,1-2H3,(H,31,32).
What are the key properties of 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 466.55 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 68629306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).