3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid

C27H27FN4O6S — CID 23738485

IUPAC3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccs3)cc2NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27FN4O6S/c1-38-27(37)32-12-10-31(11-13-32)22-9-6-18(15-20(22)29-25(35)17-4-7-19(28)8-5-17)26(36)30-21(16-24(33)34)23-3-2-14-39-23/h2-9,14-15,21H,10-13,16H2,1H3,(H,29,35)(H,30,36)(H,33,34)
InChIKeyXWSJAZBSWHTVOU-UHFFFAOYSA-N
MW554.60 g/mol
LogP3.97
Rot. Bonds8

About 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 23738485) has the molecular formula C27H27FN4O6S and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID23738485
Molecular FormulaC27H27FN4O6S
Molecular Weight554.60 g/mol
Exact Mass554.16
IUPAC Name3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccs3)cc2NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27FN4O6S/c1-38-27(37)32-12-10-31(11-13-32)22-9-6-18(15-20(22)29-25(35)17-4-7-19(28)8-5-17)26(36)30-21(16-24(33)34)23-3-2-14-39-23/h2-9,14-15,21H,10-13,16H2,1H3,(H,29,35)(H,30,36)(H,33,34)
InChIKeyXWSJAZBSWHTVOU-UHFFFAOYSA-N
XLogP3.97
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic 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

3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23991104
3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 11997879
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23881833
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23761023
3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23771267
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23819070
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23881269
3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23849619

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid (CID 23738485) is 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid is COC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccs3)cc2NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is XWSJAZBSWHTVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6S/c1-38-27(37)32-12-10-31(11-13-32)22-9-6-18(15-20(22)29-25(35)17-4-7-19(28)8-5-17)26(36)30-21(16-24(33)34)23-3-2-14-39-23/h2-9,14-15,21H,10-13,16H2,1H3,(H,29,35)(H,30,36)(H,33,34).
What are the key properties of 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 554.60 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 23738485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).