2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid

C28H35N3O10S2 — CID 87227174

IUPAC2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
SMILESCN1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C26H27N3O4.2CH4O3S/c1-28-11-13-29(14-12-28)17-18-7-10-24(30)22(15-18)25(31)27-23-16-20(8-9-21(23)26(32)33)19-5-3-2-4-6-19;2*1-5(2,3)4/h2-10,15-16,30H,11-14,17H2,1H3,(H,27,31)(H,32,33);2*1H3,(H,2,3,4)
InChIKeyPGNIPAIFSPKLIR-UHFFFAOYSA-N
MW637.73 g/mol
LogP2.77
Rot. Bonds6

About 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid

2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid (PubChem CID 87227174) has the molecular formula C28H35N3O10S2 and a molecular weight of 637.73 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
PubChem CID87227174
Molecular FormulaC28H35N3O10S2
Molecular Weight637.73 g/mol
Exact Mass637.18
IUPAC Name2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
SMILESCN1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C26H27N3O4.2CH4O3S/c1-28-11-13-29(14-12-28)17-18-7-10-24(30)22(15-18)25(31)27-23-16-20(8-9-21(23)26(32)33)19-5-3-2-4-6-19;2*1-5(2,3)4/h2-10,15-16,30H,11-14,17H2,1H3,(H,27,31)(H,32,33);2*1H3,(H,2,3,4)
InChIKeyPGNIPAIFSPKLIR-UHFFFAOYSA-N
XLogP2.77
TPSA201.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.73
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid?
The IUPAC name of 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid (CID 87227174) is 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid.
What is the SMILES notation for 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid?
The canonical SMILES for 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid is CN1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid?
The InChIKey is PGNIPAIFSPKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4.2CH4O3S/c1-28-11-13-29(14-12-28)17-18-7-10-24(30)22(15-18)25(31)27-23-16-20(8-9-21(23)26(32)33)19-5-3-2-4-6-19;2*1-5(2,3)4/h2-10,15-16,30H,11-14,17H2,1H3,(H,27,31)(H,32,33);2*1H3,(H,2,3,4).
What are the key properties of 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid?
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid has a molecular weight of 637.73 g/mol, XLogP of 2.77, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid is sourced from PubChem (CID 87227174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).