2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid

C26H27N3O4 — CID 58508901

IUPAC2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid
SMILESNC1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
InChIInChI=1S/C26H27N3O4/c27-20-10-12-29(13-11-20)16-17-6-9-24(30)22(14-17)25(31)28-23-15-19(7-8-21(23)26(32)33)18-4-2-1-3-5-18/h1-9,14-15,20,30H,10-13,16,27H2,(H,28,31)(H,32,33)
InChIKeyFUKHIFNDROSEJS-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.93
Rot. Bonds6

About 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid

2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid (PubChem CID 58508901) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid
PubChem CID58508901
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid
SMILESNC1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
InChIInChI=1S/C26H27N3O4/c27-20-10-12-29(13-11-20)16-17-6-9-24(30)22(14-17)25(31)28-23-15-19(7-8-21(23)26(32)33)18-4-2-1-3-5-18/h1-9,14-15,20,30H,10-13,16,27H2,(H,28,31)(H,32,33)
InChIKeyFUKHIFNDROSEJS-UHFFFAOYSA-N
XLogP3.93
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid?
The IUPAC name of 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid (CID 58508901) is 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid is NC1CCN(Cc2ccc(O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1.
What is the InChIKey of 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid?
The InChIKey is FUKHIFNDROSEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c27-20-10-12-29(13-11-20)16-17-6-9-24(30)22(14-17)25(31)28-23-15-19(7-8-21(23)26(32)33)18-4-2-1-3-5-18/h1-9,14-15,20,30H,10-13,16,27H2,(H,28,31)(H,32,33).
What are the key properties of 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid?
2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid is sourced from PubChem (CID 58508901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).