3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid

C28H30N2O5 — CID 59529481

IUPAC3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1oc(-c2ccccc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCC(=O)CC1
InChIInChI=1S/C28H30N2O5/c1-18-24(17-25(35-18)19-5-3-2-4-6-19)27(20-9-13-23(31)14-10-20)30-22-11-7-21(8-12-22)28(34)29-16-15-26(32)33/h2-8,11-12,17,20,27,30H,9-10,13-16H2,1H3,(H,29,34)(H,32,33)
InChIKeyDRLNQMQPDFDUOU-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.37
Rot. Bonds9

About 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529481) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529481
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1oc(-c2ccccc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCC(=O)CC1
InChIInChI=1S/C28H30N2O5/c1-18-24(17-25(35-18)19-5-3-2-4-6-19)27(20-9-13-23(31)14-10-20)30-22-11-7-21(8-12-22)28(34)29-16-15-26(32)33/h2-8,11-12,17,20,27,30H,9-10,13-16H2,1H3,(H,29,34)(H,32,33)
InChIKeyDRLNQMQPDFDUOU-UHFFFAOYSA-N
XLogP5.37
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid (CID 59529481) is 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid is Cc1oc(-c2ccccc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCC(=O)CC1.
What is the InChIKey of 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is DRLNQMQPDFDUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-18-24(17-25(35-18)19-5-3-2-4-6-19)27(20-9-13-23(31)14-10-20)30-22-11-7-21(8-12-22)28(34)29-16-15-26(32)33/h2-8,11-12,17,20,27,30H,9-10,13-16H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).