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

C28H31N3O4 — CID 164611744

IUPAC3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2ncccc2=O)cc1)C1CCCC1
InChIInChI=1S/C28H31N3O4/c1-19-21(15-16-26(33)34)8-4-9-24(19)30-28(35)27(22-6-2-3-7-22)23-13-11-20(12-14-23)18-31-25(32)10-5-17-29-31/h4-5,8-14,17,22,27H,2-3,6-7,15-16,18H2,1H3,(H,30,35)(H,33,34)
InChIKeyIAMJYEOJKYHZHZ-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.53
Rot. Bonds9

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

3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 164611744) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID164611744
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2ncccc2=O)cc1)C1CCCC1
InChIInChI=1S/C28H31N3O4/c1-19-21(15-16-26(33)34)8-4-9-24(19)30-28(35)27(22-6-2-3-7-22)23-13-11-20(12-14-23)18-31-25(32)10-5-17-29-31/h4-5,8-14,17,22,27H,2-3,6-7,15-16,18H2,1H3,(H,30,35)(H,33,34)
InChIKeyIAMJYEOJKYHZHZ-UHFFFAOYSA-N
XLogP4.53
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.53
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-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 164611744) is 3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2ncccc2=O)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is IAMJYEOJKYHZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-21(15-16-26(33)34)8-4-9-24(19)30-28(35)27(22-6-2-3-7-22)23-13-11-20(12-14-23)18-31-25(32)10-5-17-29-31/h4-5,8-14,17,22,27H,2-3,6-7,15-16,18H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-[4-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.53, 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-[(6-oxopyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 164611744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).