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

C27H31N3O4 — CID 59529439

IUPAC3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1oc(-c2ccncc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H31N3O4/c1-18-23(17-24(34-18)19-11-14-28-15-12-19)26(20-5-3-2-4-6-20)30-22-9-7-21(8-10-22)27(33)29-16-13-25(31)32/h7-12,14-15,17,20,26,30H,2-6,13,16H2,1H3,(H,29,33)(H,31,32)
InChIKeyDZIBDKGEQVSELW-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.59
Rot. Bonds9

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

3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529439) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529439
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1oc(-c2ccncc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H31N3O4/c1-18-23(17-24(34-18)19-11-14-28-15-12-19)26(20-5-3-2-4-6-20)30-22-9-7-21(8-10-22)27(33)29-16-13-25(31)32/h7-12,14-15,17,20,26,30H,2-6,13,16H2,1H3,(H,29,33)(H,31,32)
InChIKeyDZIBDKGEQVSELW-UHFFFAOYSA-N
XLogP5.59
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.59
H-Bond Donors ≤ 53
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]amino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid (CID 59529439) is 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid is Cc1oc(-c2ccncc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is DZIBDKGEQVSELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18-23(17-24(34-18)19-11-14-28-15-12-19)26(20-5-3-2-4-6-20)30-22-9-7-21(8-10-22)27(33)29-16-13-25(31)32/h7-12,14-15,17,20,26,30H,2-6,13,16H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[cyclohexyl-(2-methyl-5-pyridin-4-ylfuran-3-yl)methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 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]amino]propanoic acid is sourced from PubChem (CID 59529439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).