3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid

C35H36N6O5 — CID 23961988

IUPAC3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)c4cccnc4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C35H36N6O5/c1-23-8-10-25(11-9-23)29(21-32(42)43)38-33(44)26-12-13-31(30(20-26)39-35(46)37-28-7-3-5-24(2)19-28)40-15-17-41(18-16-40)34(45)27-6-4-14-36-22-27/h3-14,19-20,22,29H,15-18,21H2,1-2H3,(H,38,44)(H,42,43)(H2,37,39,46)
InChIKeyYYZWGCPBASVJGT-UHFFFAOYSA-N
MW620.71 g/mol
LogP5.25
Rot. Bonds9

About 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid

3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 23961988) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
PubChem CID23961988
Molecular FormulaC35H36N6O5
Molecular Weight620.71 g/mol
Exact Mass620.27
IUPAC Name3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)c4cccnc4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C35H36N6O5/c1-23-8-10-25(11-9-23)29(21-32(42)43)38-33(44)26-12-13-31(30(20-26)39-35(46)37-28-7-3-5-24(2)19-28)40-15-17-41(18-16-40)34(45)27-6-4-14-36-22-27/h3-14,19-20,22,29H,15-18,21H2,1-2H3,(H,38,44)(H,42,43)(H2,37,39,46)
InChIKeyYYZWGCPBASVJGT-UHFFFAOYSA-N
XLogP5.25
TPSA143.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23963972
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23799725
3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23763349
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23764901
3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23818823
3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23771267
3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23731620
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid (CID 23961988) is 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)c4cccnc4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is YYZWGCPBASVJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5/c1-23-8-10-25(11-9-23)29(21-32(42)43)38-33(44)26-12-13-31(30(20-26)39-35(46)37-28-7-3-5-24(2)19-28)40-15-17-41(18-16-40)34(45)27-6-4-14-36-22-27/h3-14,19-20,22,29H,15-18,21H2,1-2H3,(H,38,44)(H,42,43)(H2,37,39,46).
What are the key properties of 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 620.71 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23961988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).