ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H26N4O6 — CID 175541003

IUPACethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(CCc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O6/c1-6-28-17(24)13(21-18(25)29-19(2,3)4)8-10-16-20-14-11-12(23(26)27)7-9-15(14)22(16)5/h7,9,11,13H,6,8,10H2,1-5H3,(H,21,25)
InChIKeyVQSFOORYMQOSKS-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.87
Rot. Bonds7

About ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 175541003) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID175541003
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Nameethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(CCc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O6/c1-6-28-17(24)13(21-18(25)29-19(2,3)4)8-10-16-20-14-11-12(23(26)27)7-9-15(14)22(16)5/h7,9,11,13H,6,8,10H2,1-5H3,(H,21,25)
InChIKeyVQSFOORYMQOSKS-UHFFFAOYSA-N
XLogP2.87
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171477669
ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477623
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
CID 166530157
ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477683
4-(3-methyl-6-nitroimidazo[4,5-b]pyridin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;sulfane
CID 166530120
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530142
ethyl (2S)-4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477676
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142434312
tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
CID 86620533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 175541003) is ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)C(CCc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VQSFOORYMQOSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-6-28-17(24)13(21-18(25)29-19(2,3)4)8-10-16-20-14-11-12(23(26)27)7-9-15(14)22(16)5/h7,9,11,13H,6,8,10H2,1-5H3,(H,21,25).
What are the key properties of ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 406.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 175541003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).