2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid

C26H32N2O2 — CID 92668563

IUPAC2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(Cn2c(C)c(CN[C@H](C)CCc3ccccc3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C26H32N2O2/c1-18-10-13-23(14-11-18)17-28-20(3)24(25(21(28)4)26(29)30)16-27-19(2)12-15-22-8-6-5-7-9-22/h5-11,13-14,19,27H,12,15-17H2,1-4H3,(H,29,30)/t19-/m1/s1
InChIKeyDYWRLSAZIHBZGT-LJQANCHMSA-N
MW404.55 g/mol
LogP5.27
Rot. Bonds9

About 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid (PubChem CID 92668563) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid
PubChem CID92668563
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(Cn2c(C)c(CN[C@H](C)CCc3ccccc3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C26H32N2O2/c1-18-10-13-23(14-11-18)17-28-20(3)24(25(21(28)4)26(29)30)16-27-19(2)12-15-22-8-6-5-7-9-22/h5-11,13-14,19,27H,12,15-17H2,1-4H3,(H,29,30)/t19-/m1/s1
InChIKeyDYWRLSAZIHBZGT-LJQANCHMSA-N
XLogP5.27
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
CID 20957790
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
CID 53207172
4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891412
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957562
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891358
1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20887958
(2S)-2-[(4-methylphenyl)methylamino]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8002682
1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957919
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid (CID 92668563) is 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid is Cc1ccc(Cn2c(C)c(CN[C@H](C)CCc3ccccc3)c(C(=O)O)c2C)cc1.
What is the InChIKey of 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is DYWRLSAZIHBZGT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-18-10-13-23(14-11-18)17-28-20(3)24(25(21(28)4)26(29)30)16-27-19(2)12-15-22-8-6-5-7-9-22/h5-11,13-14,19,27H,12,15-17H2,1-4H3,(H,29,30)/t19-/m1/s1.
What are the key properties of 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 404.55 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 92668563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).