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

C28H33N3O4 — CID 59529417

IUPAC3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2ccncc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H33N3O4/c1-19-24(18-25(35-19)20-12-15-29-16-13-20)27(21-6-4-3-5-7-21)30-23-10-8-22(9-11-23)28(34)31(2)17-14-26(32)33/h8-13,15-16,18,21,27,30H,3-7,14,17H2,1-2H3,(H,32,33)
InChIKeyIEDMZXKUKHAINE-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.93
Rot. Bonds9

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

3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 59529417) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID59529417
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2ccncc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H33N3O4/c1-19-24(18-25(35-19)20-12-15-29-16-13-20)27(21-6-4-3-5-7-21)30-23-10-8-22(9-11-23)28(34)31(2)17-14-26(32)33/h8-13,15-16,18,21,27,30H,3-7,14,17H2,1-2H3,(H,32,33)
InChIKeyIEDMZXKUKHAINE-UHFFFAOYSA-N
XLogP5.93
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid (CID 59529417) is 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid is Cc1oc(-c2ccncc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is IEDMZXKUKHAINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-24(18-25(35-19)20-12-15-29-16-13-20)27(21-6-4-3-5-7-21)30-23-10-8-22(9-11-23)28(34)31(2)17-14-26(32)33/h8-13,15-16,18,21,27,30H,3-7,14,17H2,1-2H3,(H,32,33).
What are the key properties of 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59529417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).