methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate

C23H26N4O6 — CID 166530157

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
SMILESCOC(=O)[C@H](CCc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O6/c1-23(2,3)33-22(29)25-17(21(28)32-4)11-13-20-24-18-14-16(27(30)31)10-12-19(18)26(20)15-8-6-5-7-9-15/h5-10,12,14,17H,11,13H2,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyIDUXWJZOVPJZEC-KRWDZBQOSA-N
MW454.48 g/mol
LogP3.93
Rot. Bonds7

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate (PubChem CID 166530157) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
PubChem CID166530157
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
SMILESCOC(=O)[C@H](CCc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O6/c1-23(2,3)33-22(29)25-17(21(28)32-4)11-13-20-24-18-14-16(27(30)31)10-12-19(18)26(20)15-8-6-5-7-9-15/h5-10,12,14,17H,11,13H2,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyIDUXWJZOVPJZEC-KRWDZBQOSA-N
XLogP3.93
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.93
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 methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)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 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
CID 86620533
benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69247778
ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477623
4-(3-methyl-6-nitroimidazo[4,5-b]pyridin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;sulfane
CID 166530120
methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166530143
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
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69246954

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate (CID 166530157) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate is COC(=O)[C@H](CCc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate?
The InChIKey is IDUXWJZOVPJZEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-23(2,3)33-22(29)25-17(21(28)32-4)11-13-20-24-18-14-16(27(30)31)10-12-19(18)26(20)15-8-6-5-7-9-15/h5-10,12,14,17H,11,13H2,1-4H3,(H,25,29)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate has a molecular weight of 454.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate is sourced from PubChem (CID 166530157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).