2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid

C22H22N6O6 — CID 59508458

IUPAC2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid
SMILESCNC(=O)c1cccc(NC(=O)Nc2nc(Cc3ccc(OCC(=O)O)cc3)[nH]c2C(N)=O)c1
InChIInChI=1S/C22H22N6O6/c1-24-21(32)13-3-2-4-14(10-13)25-22(33)28-20-18(19(23)31)26-16(27-20)9-12-5-7-15(8-6-12)34-11-17(29)30/h2-8,10H,9,11H2,1H3,(H2,23,31)(H,24,32)(H,26,27)(H,29,30)(H2,25,28,33)
InChIKeyAEUXJXRRYSBNMN-UHFFFAOYSA-N
MW466.45 g/mol
LogP1.57
Rot. Bonds9

About 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid

2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid (PubChem CID 59508458) has the molecular formula C22H22N6O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid
PubChem CID59508458
Molecular FormulaC22H22N6O6
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid
SMILESCNC(=O)c1cccc(NC(=O)Nc2nc(Cc3ccc(OCC(=O)O)cc3)[nH]c2C(N)=O)c1
InChIInChI=1S/C22H22N6O6/c1-24-21(32)13-3-2-4-14(10-13)25-22(33)28-20-18(19(23)31)26-16(27-20)9-12-5-7-15(8-6-12)34-11-17(29)30/h2-8,10H,9,11H2,1H3,(H2,23,31)(H,24,32)(H,26,27)(H,29,30)(H2,25,28,33)
InChIKeyAEUXJXRRYSBNMN-UHFFFAOYSA-N
XLogP1.57
TPSA188.53 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 59508437
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-methylbenzamide
CID 9196891
3-[[2-(4-ethoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54811072
3-[(4-ethoxybenzoyl)amino]-N-methylbenzamide
CID 17233089
N-methyl-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
CID 17233162
3-[(4-methoxyphenyl)carbamoylamino]benzamide
CID 572736
3-[3-(4-methoxyphenyl)propanoylamino]-N-methylbenzamide
CID 17439563
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
2-[4-[[3-(furan-2-carbonylamino)benzoyl]amino]phenoxy]acetic acid
CID 17172382
2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid
CID 120528991
3-[(2-phenoxyacetyl)amino]benzamide
CID 910367

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid (CID 59508458) is 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid is CNC(=O)c1cccc(NC(=O)Nc2nc(Cc3ccc(OCC(=O)O)cc3)[nH]c2C(N)=O)c1.
What is the InChIKey of 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid?
The InChIKey is AEUXJXRRYSBNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O6/c1-24-21(32)13-3-2-4-14(10-13)25-22(33)28-20-18(19(23)31)26-16(27-20)9-12-5-7-15(8-6-12)34-11-17(29)30/h2-8,10H,9,11H2,1H3,(H2,23,31)(H,24,32)(H,26,27)(H,29,30)(H2,25,28,33).
What are the key properties of 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid?
2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid has a molecular weight of 466.45 g/mol, XLogP of 1.57, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 59508458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).