3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid

C28H33N3O5 — CID 59529310

IUPAC3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCOc1cccc(-c2cc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)o2)n1
InChIInChI=1S/C28H33N3O5/c1-18-22(17-24(36-18)23-9-6-10-25(31-23)35-2)27(19-7-4-3-5-8-19)30-21-13-11-20(12-14-21)28(34)29-16-15-26(32)33/h6,9-14,17,19,27,30H,3-5,7-8,15-16H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyWQWHTVJXBXRVDC-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.60
Rot. Bonds10

About 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529310) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529310
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCOc1cccc(-c2cc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)o2)n1
InChIInChI=1S/C28H33N3O5/c1-18-22(17-24(36-18)23-9-6-10-25(31-23)35-2)27(19-7-4-3-5-8-19)30-21-13-11-20(12-14-21)28(34)29-16-15-26(32)33/h6,9-14,17,19,27,30H,3-5,7-8,15-16H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyWQWHTVJXBXRVDC-UHFFFAOYSA-N
XLogP5.60
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 59529310) is 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid is COc1cccc(-c2cc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)o2)n1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is WQWHTVJXBXRVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-18-22(17-24(36-18)23-9-6-10-25(31-23)35-2)27(19-7-4-3-5-8-19)30-21-13-11-20(12-14-21)28(34)29-16-15-26(32)33/h6,9-14,17,19,27,30H,3-5,7-8,15-16H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).