3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

C27H34N4O4 — CID 59529400

IUPAC3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2cnn(C)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H34N4O4/c1-18-23(15-24(35-18)21-16-28-31(3)17-21)26(19-7-5-4-6-8-19)29-22-11-9-20(10-12-22)27(34)30(2)14-13-25(32)33/h9-12,15-17,19,26,29H,4-8,13-14H2,1-3H3,(H,32,33)
InChIKeyGCYSOGJMJPENAV-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.27
Rot. Bonds9

About 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 59529400) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID59529400
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2cnn(C)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H34N4O4/c1-18-23(15-24(35-18)21-16-28-31(3)17-21)26(19-7-5-4-6-8-19)29-22-11-9-20(10-12-22)27(34)30(2)14-13-25(32)33/h9-12,15-17,19,26,29H,4-8,13-14H2,1-3H3,(H,32,33)
InChIKeyGCYSOGJMJPENAV-UHFFFAOYSA-N
XLogP5.27
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 59529400) is 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is Cc1oc(-c2cnn(C)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is GCYSOGJMJPENAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18-23(15-24(35-18)21-16-28-31(3)17-21)26(19-7-5-4-6-8-19)29-22-11-9-20(10-12-22)27(34)30(2)14-13-25(32)33/h9-12,15-17,19,26,29H,4-8,13-14H2,1-3H3,(H,32,33).
What are the key properties of 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 478.59 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59529400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).