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

C27H32N4O3 — CID 174497425

IUPAC4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H32N4O3/c1-16(2)12-24-23(15-29)26(19-6-4-18(14-28)5-7-19)22(17(3)30-24)13-25(32)31-21-10-8-20(9-11-21)27(33)34/h4-11,16H,12-15,28-29H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyXVZKSIBGDLXWAF-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.05
Rot. Bonds9

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

4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 174497425) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID174497425
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H32N4O3/c1-16(2)12-24-23(15-29)26(19-6-4-18(14-28)5-7-19)22(17(3)30-24)13-25(32)31-21-10-8-20(9-11-21)27(33)34/h4-11,16H,12-15,28-29H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyXVZKSIBGDLXWAF-UHFFFAOYSA-N
XLogP4.05
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
CID 69446088
2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-N-cyclopropylacetamide
CID 174497412
methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride
CID 174497480
4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride
CID 174497542
[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]urea
CID 174512378
3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid
CID 174497406
N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 174512538
methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate
CID 174512494
4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 174512400
N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride
CID 174512537
1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride
CID 175245903
2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetic acid
CID 174512567

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid (CID 174497425) is 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1CC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is XVZKSIBGDLXWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-16(2)12-24-23(15-29)26(19-6-4-18(14-28)5-7-19)22(17(3)30-24)13-25(32)31-21-10-8-20(9-11-21)27(33)34/h4-11,16H,12-15,28-29H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid?
4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 460.58 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 174497425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).