methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate

C24H20N4O5 — CID 46561428

IUPACmethyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O5/c1-33-24(30)17-12-16(13-18(14-17)28(31)32)23(29)27-21(11-15-7-3-2-4-8-15)22-25-19-9-5-6-10-20(19)26-22/h2-10,12-14,21H,11H2,1H3,(H,25,26)(H,27,29)/t21-/m0/s1
InChIKeySLIDLKAPOVWFEA-NRFANRHFSA-N
MW444.45 g/mol
LogP3.97
Rot. Bonds7

About methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate (PubChem CID 46561428) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate
PubChem CID46561428
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Namemethyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O5/c1-33-24(30)17-12-16(13-18(14-17)28(31)32)23(29)27-21(11-15-7-3-2-4-8-15)22-25-19-9-5-6-10-20(19)26-22/h2-10,12-14,21H,11H2,1H3,(H,25,26)(H,27,29)/t21-/m0/s1
InChIKeySLIDLKAPOVWFEA-NRFANRHFSA-N
XLogP3.97
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18107744
1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea
CID 51969628
N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
CID 4300836
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-methylpyridine-3-carboxamide
CID 46563495
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(methylsulfonylmethyl)benzamide
CID 46561468
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3653845
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate (CID 46561428) is methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is SLIDLKAPOVWFEA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-33-24(30)17-12-16(13-18(14-17)28(31)32)23(29)27-21(11-15-7-3-2-4-8-15)22-25-19-9-5-6-10-20(19)26-22/h2-10,12-14,21H,11H2,1H3,(H,25,26)(H,27,29)/t21-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 444.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 46561428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).