3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride

C27H33Cl2N3O3 — CID 69447448

IUPAC3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CC(=O)Nc3cccc(C(=O)O)c3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C27H31N3O3.2ClH/c1-16(2)12-24-23(15-28)26(19-10-8-17(3)9-11-19)22(18(4)29-24)14-25(31)30-21-7-5-6-20(13-21)27(32)33;;/h5-11,13,16H,12,14-15,28H2,1-4H3,(H,30,31)(H,32,33);2*1H
InChIKeyKESGMWGTSXMTDO-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.75
Rot. Bonds8

About 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride

3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride (PubChem CID 69447448) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
PubChem CID69447448
Molecular FormulaC27H33Cl2N3O3
Molecular Weight518.49 g/mol
Exact Mass517.19
IUPAC Name3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CC(=O)Nc3cccc(C(=O)O)c3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C27H31N3O3.2ClH/c1-16(2)12-24-23(15-28)26(19-10-8-17(3)9-11-19)22(18(4)29-24)14-25(31)30-21-7-5-6-20(13-21)27(32)33;;/h5-11,13,16H,12,14-15,28H2,1-4H3,(H,30,31)(H,32,33);2*1H
InChIKeyKESGMWGTSXMTDO-UHFFFAOYSA-N
XLogP5.75
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride?
The IUPAC name of 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride (CID 69447448) is 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride.
What is the SMILES notation for 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride?
The canonical SMILES for 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride is Cc1ccc(-c2c(CC(=O)Nc3cccc(C(=O)O)c3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl.
What is the InChIKey of 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride?
The InChIKey is KESGMWGTSXMTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.2ClH/c1-16(2)12-24-23(15-28)26(19-10-8-17(3)9-11-19)22(18(4)29-24)14-25(31)30-21-7-5-6-20(13-21)27(32)33;;/h5-11,13,16H,12,14-15,28H2,1-4H3,(H,30,31)(H,32,33);2*1H.
What are the key properties of 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride?
3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride has a molecular weight of 518.49 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride is sourced from PubChem (CID 69447448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).