[4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate

C25H29N5O5 — CID 90765112

IUPAC[4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(Cc2nc(NC(=O)Nc3ccc(C(C)C)cc3)c(C(N)=O)[nH]2)cc1
InChIInChI=1S/C25H29N5O5/c1-4-5-21(31)35-34-19-12-6-16(7-13-19)14-20-28-22(23(26)32)24(29-20)30-25(33)27-18-10-8-17(9-11-18)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,26,32)(H,28,29)(H2,27,30,33)
InChIKeyLNEYVQXOYDMNKO-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.50
Rot. Bonds10

About [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate

[4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate (PubChem CID 90765112) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate.

Molecular Properties

Compound Name[4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate
PubChem CID90765112
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name[4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(Cc2nc(NC(=O)Nc3ccc(C(C)C)cc3)c(C(N)=O)[nH]2)cc1
InChIInChI=1S/C25H29N5O5/c1-4-5-21(31)35-34-19-12-6-16(7-13-19)14-20-28-22(23(26)32)24(29-20)30-25(33)27-18-10-8-17(9-11-18)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,26,32)(H,28,29)(H2,27,30,33)
InChIKeyLNEYVQXOYDMNKO-UHFFFAOYSA-N
XLogP4.50
TPSA148.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid
CID 59508417
2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid
CID 59508458
2-[[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 59508437
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide
CID 70847069
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546
2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid
CID 122437562
N-[4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202439
ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride
CID 157480216
1-(4-amino-2-methylquinolin-6-yl)-3-(4-propan-2-ylphenyl)urea
CID 73055604
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
1-methoxy-3-(4-propan-2-ylphenyl)urea
CID 134178123

Frequently Asked Questions

What is the IUPAC name of [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate?
The IUPAC name of [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate (CID 90765112) is [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate.
What is the SMILES notation for [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate?
The canonical SMILES for [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate is CCCC(=O)OOc1ccc(Cc2nc(NC(=O)Nc3ccc(C(C)C)cc3)c(C(N)=O)[nH]2)cc1.
What is the InChIKey of [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate?
The InChIKey is LNEYVQXOYDMNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-4-5-21(31)35-34-19-12-6-16(7-13-19)14-20-28-22(23(26)32)24(29-20)30-25(33)27-18-10-8-17(9-11-18)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,26,32)(H,28,29)(H2,27,30,33).
What are the key properties of [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate?
[4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate has a molecular weight of 479.54 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate is sourced from PubChem (CID 90765112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).