3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid

C28H32N2O5 — CID 59529335

IUPAC3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2ccccn2)cc1C(Oc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H32N2O5/c1-19-23(18-25(34-19)24-10-6-7-16-29-24)27(20-8-4-3-5-9-20)35-22-13-11-21(12-14-22)28(33)30(2)17-15-26(31)32/h6-7,10-14,16,18,20,27H,3-5,8-9,15,17H2,1-2H3,(H,31,32)
InChIKeyMXZDIYMOEPFHET-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.90
Rot. Bonds9

About 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid

3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid (PubChem CID 59529335) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid
PubChem CID59529335
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2ccccn2)cc1C(Oc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H32N2O5/c1-19-23(18-25(34-19)24-10-6-7-16-29-24)27(20-8-4-3-5-9-20)35-22-13-11-21(12-14-22)28(33)30(2)17-15-26(31)32/h6-7,10-14,16,18,20,27H,3-5,8-9,15,17H2,1-2H3,(H,31,32)
InChIKeyMXZDIYMOEPFHET-UHFFFAOYSA-N
XLogP5.90
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid (CID 59529335) is 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid is Cc1oc(-c2ccccn2)cc1C(Oc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid?
The InChIKey is MXZDIYMOEPFHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-19-23(18-25(34-19)24-10-6-7-16-29-24)27(20-8-4-3-5-9-20)35-22-13-11-21(12-14-22)28(33)30(2)17-15-26(31)32/h6-7,10-14,16,18,20,27H,3-5,8-9,15,17H2,1-2H3,(H,31,32).
What are the key properties of 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid?
3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59529335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).