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

C28H36N4O4 — CID 59529444

IUPAC3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1-c1cc(C(Nc2ccc(C(=O)NCCC(=O)O)cc2)C2CCCCC2)c(C)o1
InChIInChI=1S/C28H36N4O4/c1-17-26(18(2)32(4)31-17)24-16-23(19(3)36-24)27(20-8-6-5-7-9-20)30-22-12-10-21(11-13-22)28(35)29-15-14-25(33)34/h10-13,16,20,27,30H,5-9,14-15H2,1-4H3,(H,29,35)(H,33,34)
InChIKeyDJAZSHFYTLFVKE-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.54
Rot. Bonds9

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

3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529444) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529444
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1-c1cc(C(Nc2ccc(C(=O)NCCC(=O)O)cc2)C2CCCCC2)c(C)o1
InChIInChI=1S/C28H36N4O4/c1-17-26(18(2)32(4)31-17)24-16-23(19(3)36-24)27(20-8-6-5-7-9-20)30-22-12-10-21(11-13-22)28(35)29-15-14-25(33)34/h10-13,16,20,27,30H,5-9,14-15H2,1-4H3,(H,29,35)(H,33,34)
InChIKeyDJAZSHFYTLFVKE-UHFFFAOYSA-N
XLogP5.54
TPSA109.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 59529444) is 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid is Cc1nn(C)c(C)c1-c1cc(C(Nc2ccc(C(=O)NCCC(=O)O)cc2)C2CCCCC2)c(C)o1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is DJAZSHFYTLFVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-17-26(18(2)32(4)31-17)24-16-23(19(3)36-24)27(20-8-6-5-7-9-20)30-22-12-10-21(11-13-22)28(35)29-15-14-25(33)34/h10-13,16,20,27,30H,5-9,14-15H2,1-4H3,(H,29,35)(H,33,34).
What are the key properties of 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 492.62 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).