3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C29H31N5O6 — CID 23878428

IUPAC3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)cc2NC(=O)c2ccncc2)CC1
InChIInChI=1S/C29H31N5O6/c1-19-3-5-20(6-4-19)23(18-26(35)36)31-28(38)22-7-8-25(33-13-15-34(16-14-33)29(39)40-2)24(17-22)32-27(37)21-9-11-30-12-10-21/h3-12,17,23H,13-16,18H2,1-2H3,(H,31,38)(H,32,37)(H,35,36)
InChIKeyLNCFMKRRVSHWGI-UHFFFAOYSA-N
MW545.60 g/mol
LogP3.48
Rot. Bonds8

About 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23878428) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23878428
Molecular FormulaC29H31N5O6
Molecular Weight545.60 g/mol
Exact Mass545.23
IUPAC Name3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)cc2NC(=O)c2ccncc2)CC1
InChIInChI=1S/C29H31N5O6/c1-19-3-5-20(6-4-19)23(18-26(35)36)31-28(38)22-7-8-25(33-13-15-34(16-14-33)29(39)40-2)24(17-22)32-27(37)21-9-11-30-12-10-21/h3-12,17,23H,13-16,18H2,1-2H3,(H,31,38)(H,32,37)(H,35,36)
InChIKeyLNCFMKRRVSHWGI-UHFFFAOYSA-N
XLogP3.48
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
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
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23761023
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23940807
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23961988
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23881269
3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23731620
3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23738485
3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23763349

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23878428) is 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is COC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)cc2NC(=O)c2ccncc2)CC1.
What is the InChIKey of 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is LNCFMKRRVSHWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-19-3-5-20(6-4-19)23(18-26(35)36)31-28(38)22-7-8-25(33-13-15-34(16-14-33)29(39)40-2)24(17-22)32-27(37)21-9-11-30-12-10-21/h3-12,17,23H,13-16,18H2,1-2H3,(H,31,38)(H,32,37)(H,35,36).
What are the key properties of 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 545.60 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23878428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).