3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid

C24H27N5O6 — CID 18667707

IUPAC3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CN2CC(=O)N(CC(=O)NC(C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C24H27N5O6/c1-15-5-3-4-6-19(15)27-23(34)26-18-9-7-17(8-10-18)12-28-14-21(31)29(24(28)35)13-20(30)25-16(2)11-22(32)33/h3-10,16H,11-14H2,1-2H3,(H,25,30)(H,32,33)(H2,26,27,34)
InChIKeyAAAIKGJOVBAGJK-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.38
Rot. Bonds9

About 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid

3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid (PubChem CID 18667707) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
PubChem CID18667707
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CN2CC(=O)N(CC(=O)NC(C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C24H27N5O6/c1-15-5-3-4-6-19(15)27-23(34)26-18-9-7-17(8-10-18)12-28-14-21(31)29(24(28)35)13-20(30)25-16(2)11-22(32)33/h3-10,16H,11-14H2,1-2H3,(H,25,30)(H,32,33)(H2,26,27,34)
InChIKeyAAAIKGJOVBAGJK-UHFFFAOYSA-N
XLogP2.38
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid
CID 20714303
(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 20714304
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid
CID 159718193
(3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid
CID 59977150
ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 162222365
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid
CID 20616160
(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide
CID 54174137
5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid
CID 91366678
(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-N-[(2R)-4-hydroxybutan-2-yl]propanamide
CID 59977125

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid (CID 18667707) is 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CN2CC(=O)N(CC(=O)NC(C)CC(=O)O)C2=O)cc1.
What is the InChIKey of 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid?
The InChIKey is AAAIKGJOVBAGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-15-5-3-4-6-19(15)27-23(34)26-18-9-7-17(8-10-18)12-28-14-21(31)29(24(28)35)13-20(30)25-16(2)11-22(32)33/h3-10,16H,11-14H2,1-2H3,(H,25,30)(H,32,33)(H2,26,27,34).
What are the key properties of 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid?
3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid has a molecular weight of 481.51 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 18667707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).