3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid

C28H37N5O2 — CID 145208479

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
SMILESCNc1ccc(C(CC(=O)O)c2ccc(C)c(CN3CCCC(Cn4cccn4)C3)c2)c(C)c1N
InChIInChI=1S/C28H37N5O2/c1-19-7-8-22(25(15-27(34)35)24-9-10-26(30-3)28(29)20(24)2)14-23(19)18-32-12-4-6-21(16-32)17-33-13-5-11-31-33/h5,7-11,13-14,21,25,30H,4,6,12,15-18,29H2,1-3H3,(H,34,35)
InChIKeyDCQQKVTZDGHZBR-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.64
Rot. Bonds9

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 145208479) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
PubChem CID145208479
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
SMILESCNc1ccc(C(CC(=O)O)c2ccc(C)c(CN3CCCC(Cn4cccn4)C3)c2)c(C)c1N
InChIInChI=1S/C28H37N5O2/c1-19-7-8-22(25(15-27(34)35)24-9-10-26(30-3)28(29)20(24)2)14-23(19)18-32-12-4-6-21(16-32)17-33-13-5-11-31-33/h5,7-11,13-14,21,25,30H,4,6,12,15-18,29H2,1-3H3,(H,34,35)
InChIKeyDCQQKVTZDGHZBR-UHFFFAOYSA-N
XLogP4.64
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
CID 166852309
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid
CID 145208349
3-(pyrazol-1-ylmethyl)piperidine-1-carboxylic acid
CID 135149499
1-[(2-methylphenyl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 90495315
3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 145208771
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
CID 146412747
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
CID 154680493
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-[[(7aS)-5-oxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]propanoic acid
CID 146413454
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
CID 145208841
ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 163639673
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 52521591
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 155178737

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid (CID 145208479) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid is CNc1ccc(C(CC(=O)O)c2ccc(C)c(CN3CCCC(Cn4cccn4)C3)c2)c(C)c1N.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is DCQQKVTZDGHZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-19-7-8-22(25(15-27(34)35)24-9-10-26(30-3)28(29)20(24)2)14-23(19)18-32-12-4-6-21(16-32)17-33-13-5-11-31-33/h5,7-11,13-14,21,25,30H,4,6,12,15-18,29H2,1-3H3,(H,34,35).
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 475.64 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 145208479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).