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

C28H33N3O4 — CID 59529570

IUPAC3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2cc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)o2)cn1
InChIInChI=1S/C28H33N3O4/c1-18-8-9-22(17-30-18)25-16-24(19(2)35-25)27(20-6-4-3-5-7-20)31-23-12-10-21(11-13-23)28(34)29-15-14-26(32)33/h8-13,16-17,20,27,31H,3-7,14-15H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyGQNBCRCZNUDCKC-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.90
Rot. Bonds9

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

3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529570) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529570
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2cc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)o2)cn1
InChIInChI=1S/C28H33N3O4/c1-18-8-9-22(17-30-18)25-16-24(19(2)35-25)27(20-6-4-3-5-7-20)31-23-12-10-21(11-13-23)28(34)29-15-14-26(32)33/h8-13,16-17,20,27,31H,3-7,14-15H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyGQNBCRCZNUDCKC-UHFFFAOYSA-N
XLogP5.90
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.90
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-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 59529570) is 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid is Cc1ccc(-c2cc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)o2)cn1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is GQNBCRCZNUDCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-18-8-9-22(17-30-18)25-16-24(19(2)35-25)27(20-6-4-3-5-7-20)31-23-12-10-21(11-13-23)28(34)29-15-14-26(32)33/h8-13,16-17,20,27,31H,3-7,14-15H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.90, 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-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).