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

C34H35N3O4 — CID 164609185

IUPAC3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1)C1CCCC1
InChIInChI=1S/C34H35N3O4/c1-23-25(18-21-32(39)40)12-7-13-29(23)35-34(41)33(27-10-5-6-11-27)28-16-14-24(15-17-28)22-37-31(38)20-19-30(36-37)26-8-3-2-4-9-26/h2-4,7-9,12-17,19-20,27,33H,5-6,10-11,18,21-22H2,1H3,(H,35,41)(H,39,40)/t33-/m0/s1
InChIKeyXJZGHBVXEMCLSM-XIFFEERXSA-N
MW549.67 g/mol
LogP6.20
Rot. Bonds10

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

3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 164609185) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID164609185
Molecular FormulaC34H35N3O4
Molecular Weight549.67 g/mol
Exact Mass549.26
IUPAC Name3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1)C1CCCC1
InChIInChI=1S/C34H35N3O4/c1-23-25(18-21-32(39)40)12-7-13-29(23)35-34(41)33(27-10-5-6-11-27)28-16-14-24(15-17-28)22-37-31(38)20-19-30(36-37)26-8-3-2-4-9-26/h2-4,7-9,12-17,19-20,27,33H,5-6,10-11,18,21-22H2,1H3,(H,35,41)(H,39,40)/t33-/m0/s1
InChIKeyXJZGHBVXEMCLSM-XIFFEERXSA-N
XLogP6.20
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 164609185) is 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is XJZGHBVXEMCLSM-XIFFEERXSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-23-25(18-21-32(39)40)12-7-13-29(23)35-34(41)33(27-10-5-6-11-27)28-16-14-24(15-17-28)22-37-31(38)20-19-30(36-37)26-8-3-2-4-9-26/h2-4,7-9,12-17,19-20,27,33H,5-6,10-11,18,21-22H2,1H3,(H,35,41)(H,39,40)/t33-/m0/s1.
What are the key properties of 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 549.67 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S)-2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 164609185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).