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

C29H35N3O4 — CID 59529387

IUPAC3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1ccc(-c2cc(C(Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)C3CCCCC3)c(C)o2)cn1
InChIInChI=1S/C29H35N3O4/c1-19-9-10-23(18-30-19)26-17-25(20(2)36-26)28(21-7-5-4-6-8-21)31-24-13-11-22(12-14-24)29(35)32(3)16-15-27(33)34/h9-14,17-18,21,28,31H,4-8,15-16H2,1-3H3,(H,33,34)
InChIKeyFFOXADVFEYQTIN-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.24
Rot. Bonds9

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

3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 59529387) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID59529387
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1ccc(-c2cc(C(Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)C3CCCCC3)c(C)o2)cn1
InChIInChI=1S/C29H35N3O4/c1-19-9-10-23(18-30-19)26-17-25(20(2)36-26)28(21-7-5-4-6-8-21)31-24-13-11-22(12-14-24)29(35)32(3)16-15-27(33)34/h9-14,17-18,21,28,31H,4-8,15-16H2,1-3H3,(H,33,34)
InChIKeyFFOXADVFEYQTIN-UHFFFAOYSA-N
XLogP6.24
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.24
H-Bond Donors ≤ 52
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]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 59529387) is 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is Cc1ccc(-c2cc(C(Nc3ccc(C(=O)N(C)CCC(=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]-methylamino]propanoic acid?
The InChIKey is FFOXADVFEYQTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-19-9-10-23(18-30-19)26-17-25(20(2)36-26)28(21-7-5-4-6-8-21)31-24-13-11-22(12-14-24)29(35)32(3)16-15-27(33)34/h9-14,17-18,21,28,31H,4-8,15-16H2,1-3H3,(H,33,34).
What are the key properties of 3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[2-methyl-5-(6-methyl-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 489.62 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 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]-methylamino]propanoic acid is sourced from PubChem (CID 59529387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).