2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid

C27H24N2O3 — CID 57224798

IUPAC2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1cccc(NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H24N2O3/c1-29-23(18-25(30)31)15-16-24(29)27(32)21-13-8-14-22(17-21)28-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17,26,28H,18H2,1H3,(H,30,31)
InChIKeyJCTWIUZPZJHWFP-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.08
Rot. Bonds8

About 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid

2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid (PubChem CID 57224798) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid
PubChem CID57224798
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1cccc(NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H24N2O3/c1-29-23(18-25(30)31)15-16-24(29)27(32)21-13-8-14-22(17-21)28-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17,26,28H,18H2,1H3,(H,30,31)
InChIKeyJCTWIUZPZJHWFP-UHFFFAOYSA-N
XLogP5.08
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(benzhydrylamino)benzoate
CID 172748353
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid
CID 54424803
2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54559909
4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid
CID 139750262
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
2-(3-benzoylanilino)propanoic acid;hydrate
CID 23341865
(2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide
CID 70102783
2-hydroxy-N-[3-[[(4-methylphenyl)-phenylmethyl]amino]phenyl]acetamide
CID 110011552
methyl 3-(benzhydrylamino)-5-fluorobenzoate
CID 151322531
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid (CID 57224798) is 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid is Cn1c(CC(=O)O)ccc1C(=O)c1cccc(NC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The InChIKey is JCTWIUZPZJHWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-29-23(18-25(30)31)15-16-24(29)27(32)21-13-8-14-22(17-21)28-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17,26,28H,18H2,1H3,(H,30,31).
What are the key properties of 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid?
2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 57224798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).