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

C33H35N3O4 — CID 58136542

IUPAC3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2nc(C)c3ccccc3c2=O)cc1)C1CCCC1
InChIInChI=1S/C33H35N3O4/c1-21-24(18-19-30(37)38)10-7-13-29(21)34-32(39)31(25-8-3-4-9-25)26-16-14-23(15-17-26)20-36-33(40)28-12-6-5-11-27(28)22(2)35-36/h5-7,10-17,25,31H,3-4,8-9,18-20H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyQRLGHBBZKHRMBA-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.99
Rot. Bonds9

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

3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 58136542) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID58136542
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2nc(C)c3ccccc3c2=O)cc1)C1CCCC1
InChIInChI=1S/C33H35N3O4/c1-21-24(18-19-30(37)38)10-7-13-29(21)34-32(39)31(25-8-3-4-9-25)26-16-14-23(15-17-26)20-36-33(40)28-12-6-5-11-27(28)22(2)35-36/h5-7,10-17,25,31H,3-4,8-9,18-20H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyQRLGHBBZKHRMBA-UHFFFAOYSA-N
XLogP5.99
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.99
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-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 58136542) is 3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Cn2nc(C)c3ccccc3c2=O)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is QRLGHBBZKHRMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-21-24(18-19-30(37)38)10-7-13-29(21)34-32(39)31(25-8-3-4-9-25)26-16-14-23(15-17-26)20-36-33(40)28-12-6-5-11-27(28)22(2)35-36/h5-7,10-17,25,31H,3-4,8-9,18-20H2,1-2H3,(H,34,39)(H,37,38).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 537.66 g/mol, XLogP of 5.99, 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-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58136542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).