1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid

C32H35N3O4 — CID 46909492

IUPAC1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC/C=C\C1(C(=O)O)CC1)C(c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1)C1CCCC1
InChIInChI=1S/C32H35N3O4/c36-28-17-16-27(24-8-2-1-3-9-24)34-35(28)22-23-12-14-26(15-13-23)29(25-10-4-5-11-25)30(37)33-21-7-6-18-32(19-20-32)31(38)39/h1-3,6,8-9,12-18,25,29H,4-5,7,10-11,19-22H2,(H,33,37)(H,38,39)/b18-6-
InChIKeyRIMXYKUAVJLKFS-FXBPXSCXSA-N
MW525.65 g/mol
LogP5.16
Rot. Bonds11

About 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid

1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 46909492) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID46909492
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC/C=C\C1(C(=O)O)CC1)C(c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1)C1CCCC1
InChIInChI=1S/C32H35N3O4/c36-28-17-16-27(24-8-2-1-3-9-24)34-35(28)22-23-12-14-26(15-13-23)29(25-10-4-5-11-25)30(37)33-21-7-6-18-32(19-20-32)31(38)39/h1-3,6,8-9,12-18,25,29H,4-5,7,10-11,19-22H2,(H,33,37)(H,38,39)/b18-6-
InChIKeyRIMXYKUAVJLKFS-FXBPXSCXSA-N
XLogP5.16
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid (CID 46909492) is 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid is O=C(NCC/C=C\C1(C(=O)O)CC1)C(c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1)C1CCCC1.
What is the InChIKey of 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is RIMXYKUAVJLKFS-FXBPXSCXSA-N. The full InChI is InChI=1S/C32H35N3O4/c36-28-17-16-27(24-8-2-1-3-9-24)34-35(28)22-23-12-14-26(15-13-23)29(25-10-4-5-11-25)30(37)33-21-7-6-18-32(19-20-32)31(38)39/h1-3,6,8-9,12-18,25,29H,4-5,7,10-11,19-22H2,(H,33,37)(H,38,39)/b18-6-.
What are the key properties of 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid?
1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 46909492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).