3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid

C31H31FN4O5 — CID 23991104

IUPAC3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(NC(=O)c2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C31H31FN4O5/c32-24-11-8-20(9-12-24)25(19-28(37)38)33-30(40)23-10-13-27(26(18-23)34-29(39)21-4-2-1-3-5-21)35-14-16-36(17-15-35)31(41)22-6-7-22/h1-5,8-13,18,22,25H,6-7,14-17,19H2,(H,33,40)(H,34,39)(H,37,38)
InChIKeyGMNLKHCWFOZAGW-UHFFFAOYSA-N
MW558.61 g/mol
LogP4.08
Rot. Bonds9

About 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23991104) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23991104
Molecular FormulaC31H31FN4O5
Molecular Weight558.61 g/mol
Exact Mass558.23
IUPAC Name3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(NC(=O)c2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C31H31FN4O5/c32-24-11-8-20(9-12-24)25(19-28(37)38)33-30(40)23-10-13-27(26(18-23)34-29(39)21-4-2-1-3-5-21)35-14-16-36(17-15-35)31(41)22-6-7-22/h1-5,8-13,18,22,25H,6-7,14-17,19H2,(H,33,40)(H,34,39)(H,37,38)
InChIKeyGMNLKHCWFOZAGW-UHFFFAOYSA-N
XLogP4.08
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23819070
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23881833
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23988049
3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23738485
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878525
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23733763
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23818823
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976

Frequently Asked Questions

What is the IUPAC name of 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23991104) is 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(NC(=O)c2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is GMNLKHCWFOZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5/c32-24-11-8-20(9-12-24)25(19-28(37)38)33-30(40)23-10-13-27(26(18-23)34-29(39)21-4-2-1-3-5-21)35-14-16-36(17-15-35)31(41)22-6-7-22/h1-5,8-13,18,22,25H,6-7,14-17,19H2,(H,33,40)(H,34,39)(H,37,38).
What are the key properties of 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 558.61 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23991104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).