4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid

C25H31N3O6 — CID 141017607

IUPAC4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid
SMILESCC(C)CC(NC(=O)C(CCCc1ccccc1)C[N+](=O)[O-])C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O6/c1-17(2)15-22(24(30)26-21-13-11-19(12-14-21)25(31)32)27-23(29)20(16-28(33)34)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,20,22H,6,9-10,15-16H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyAMQXCMQROHGBQH-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.77
Rot. Bonds13

About 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid

4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid (PubChem CID 141017607) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid
PubChem CID141017607
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid
SMILESCC(C)CC(NC(=O)C(CCCc1ccccc1)C[N+](=O)[O-])C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O6/c1-17(2)15-22(24(30)26-21-13-11-19(12-14-21)25(31)32)27-23(29)20(16-28(33)34)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,20,22H,6,9-10,15-16H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyAMQXCMQROHGBQH-UHFFFAOYSA-N
XLogP3.77
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide
CID 10222337
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino](113C)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 91337202
[2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium
CID 91934753
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
4-[(4-nitrobenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 7372197
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
CID 141017603
(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10048889
2-[(2-amino-2-methylpropanoyl)amino]-4-methyl-N-phenylpentanamide
CID 67891223
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
CID 10054380
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid (CID 141017607) is 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid is CC(C)CC(NC(=O)C(CCCc1ccccc1)C[N+](=O)[O-])C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid?
The InChIKey is AMQXCMQROHGBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-17(2)15-22(24(30)26-21-13-11-19(12-14-21)25(31)32)27-23(29)20(16-28(33)34)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,20,22H,6,9-10,15-16H2,1-2H3,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid?
4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid has a molecular weight of 469.54 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid is sourced from PubChem (CID 141017607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).