4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid

C28H31N3O6 — CID 18380445

IUPAC4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid
SMILESCC(C)CCC(=O)N(NC(=O)C(CC(=O)OCc1ccccc1)n1cccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H31N3O6/c1-20(2)10-15-25(32)31(23-13-11-22(12-14-23)28(35)36)29-27(34)24(30-16-6-7-17-30)18-26(33)37-19-21-8-4-3-5-9-21/h3-9,11-14,16-17,20,24H,10,15,18-19H2,1-2H3,(H,29,34)(H,35,36)
InChIKeyDFZCOXFUFHCFBV-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.36
Rot. Bonds11

About 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid

4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid (PubChem CID 18380445) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid.

Molecular Properties

Compound Name4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid
PubChem CID18380445
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid
SMILESCC(C)CCC(=O)N(NC(=O)C(CC(=O)OCc1ccccc1)n1cccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H31N3O6/c1-20(2)10-15-25(32)31(23-13-11-22(12-14-23)28(35)36)29-27(34)24(30-16-6-7-17-30)18-26(33)37-19-21-8-4-3-5-9-21/h3-9,11-14,16-17,20,24H,10,15,18-19H2,1-2H3,(H,29,34)(H,35,36)
InChIKeyDFZCOXFUFHCFBV-UHFFFAOYSA-N
XLogP4.36
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
CID 70097211
methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate
CID 57020353
(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57275090
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 5-methyl-2-oxohexanoate
CID 18370146
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 18341517
benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate
CID 97086424
methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 70114094
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate
CID 70463023

Frequently Asked Questions

What is the IUPAC name of 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid?
The IUPAC name of 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid (CID 18380445) is 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid.
What is the SMILES notation for 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid?
The canonical SMILES for 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid is CC(C)CCC(=O)N(NC(=O)C(CC(=O)OCc1ccccc1)n1cccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid?
The InChIKey is DFZCOXFUFHCFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-20(2)10-15-25(32)31(23-13-11-22(12-14-23)28(35)36)29-27(34)24(30-16-6-7-17-30)18-26(33)37-19-21-8-4-3-5-9-21/h3-9,11-14,16-17,20,24H,10,15,18-19H2,1-2H3,(H,29,34)(H,35,36).
What are the key properties of 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid?
4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid has a molecular weight of 505.57 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid is sourced from PubChem (CID 18380445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).