3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid

C25H28N4O6 — CID 23878525

IUPAC3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H28N4O6/c1-16-2-4-17(5-3-16)20(15-23(30)31)26-24(32)19-8-9-21(22(14-19)29(34)35)27-10-12-28(13-11-27)25(33)18-6-7-18/h2-5,8-9,14,18,20H,6-7,10-13,15H2,1H3,(H,26,32)(H,30,31)
InChIKeyLXQFRGGYNNMSGG-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.91
Rot. Bonds8

About 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23878525) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23878525
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H28N4O6/c1-16-2-4-17(5-3-16)20(15-23(30)31)26-24(32)19-8-9-21(22(14-19)29(34)35)27-10-12-28(13-11-27)25(33)18-6-7-18/h2-5,8-9,14,18,20H,6-7,10-13,15H2,1H3,(H,26,32)(H,30,31)
InChIKeyLXQFRGGYNNMSGG-UHFFFAOYSA-N
XLogP2.91
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55440000
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23733763
3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23818823
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23991104
3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23881833
3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23885326
N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 46563677
3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23738499
3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23991633
3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23819070

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23878525) is 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is LXQFRGGYNNMSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-16-2-4-17(5-3-16)20(15-23(30)31)26-24(32)19-8-9-21(22(14-19)29(34)35)27-10-12-28(13-11-27)25(33)18-6-7-18/h2-5,8-9,14,18,20H,6-7,10-13,15H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 480.52 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23878525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).