3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C29H33N3O4 — CID 58136766

IUPAC3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1ccc(=O)n(Cc2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)n1
InChIInChI=1S/C29H33N3O4/c1-19-10-16-26(33)32(31-19)18-21-11-13-24(14-12-21)28(23-6-3-4-7-23)29(36)30-25-9-5-8-22(20(25)2)15-17-27(34)35/h5,8-14,16,23,28H,3-4,6-7,15,17-18H2,1-2H3,(H,30,36)(H,34,35)
InChIKeyFYLTUAMDMITUEP-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.84
Rot. Bonds9

About 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 58136766) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID58136766
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1ccc(=O)n(Cc2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)n1
InChIInChI=1S/C29H33N3O4/c1-19-10-16-26(33)32(31-19)18-21-11-13-24(14-12-21)28(23-6-3-4-7-23)29(36)30-25-9-5-8-22(20(25)2)15-17-27(34)35/h5,8-14,16,23,28H,3-4,6-7,15,17-18H2,1-2H3,(H,30,36)(H,34,35)
InChIKeyFYLTUAMDMITUEP-UHFFFAOYSA-N
XLogP4.84
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 58136766) is 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1ccc(=O)n(Cc2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)n1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is FYLTUAMDMITUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19-10-16-26(33)32(31-19)18-21-11-13-24(14-12-21)28(23-6-3-4-7-23)29(36)30-25-9-5-8-22(20(25)2)15-17-27(34)35/h5,8-14,16,23,28H,3-4,6-7,15,17-18H2,1-2H3,(H,30,36)(H,34,35).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 487.60 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58136766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).