ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate

C29H32N6O5 — CID 44532992

IUPACethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate
SMILESCCCCc1ccc(-c2nc(NC(=O)Nc3nc(-c4ccccc4)[nH]c3C(=O)OCC)c(C(=O)OCC)[nH]2)cc1
InChIInChI=1S/C29H32N6O5/c1-4-7-11-18-14-16-20(17-15-18)24-31-22(28(37)40-6-3)26(33-24)35-29(38)34-25-21(27(36)39-5-2)30-23(32-25)19-12-9-8-10-13-19/h8-10,12-17H,4-7,11H2,1-3H3,(H,30,32)(H,31,33)(H2,34,35,38)
InChIKeyFJABUIKFDNHYET-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.81
Rot. Bonds11

About ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate

ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate (PubChem CID 44532992) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate
PubChem CID44532992
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Nameethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate
SMILESCCCCc1ccc(-c2nc(NC(=O)Nc3nc(-c4ccccc4)[nH]c3C(=O)OCC)c(C(=O)OCC)[nH]2)cc1
InChIInChI=1S/C29H32N6O5/c1-4-7-11-18-14-16-20(17-15-18)24-31-22(28(37)40-6-3)26(33-24)35-29(38)34-25-21(27(36)39-5-2)30-23(32-25)19-12-9-8-10-13-19/h8-10,12-17H,4-7,11H2,1-3H3,(H,30,32)(H,31,33)(H2,34,35,38)
InChIKeyFJABUIKFDNHYET-UHFFFAOYSA-N
XLogP5.81
TPSA151.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate (CID 44532992) is ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate is CCCCc1ccc(-c2nc(NC(=O)Nc3nc(-c4ccccc4)[nH]c3C(=O)OCC)c(C(=O)OCC)[nH]2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate?
The InChIKey is FJABUIKFDNHYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-4-7-11-18-14-16-20(17-15-18)24-31-22(28(37)40-6-3)26(33-24)35-29(38)34-25-21(27(36)39-5-2)30-23(32-25)19-12-9-8-10-13-19/h8-10,12-17H,4-7,11H2,1-3H3,(H,30,32)(H,31,33)(H2,34,35,38).
What are the key properties of ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate?
ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 5.81, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-butylphenyl)-5-ethoxycarbonyl-1H-imidazol-4-yl]carbamoylamino]-2-phenyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 44532992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).