tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc

C83H105BrN14O14Zn — CID 162083824

IUPACtert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc
SMILESCN(C(=O)OCc1ccccc1)c1ccc(NC2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c(N)c1.CN(C(=O)OCc1ccccc1)c1ccc(NC2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1.CN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1.N#CBr.[Zn]
InChIInChI=1S/C28H35N5O4.C27H34N4O6.C27H36N4O4.CBrN.Zn/c1-27(2,3)37-26(35)32-13-12-28(18-32)15-21(16-28)33-23-11-10-20(14-22(23)30-24(33)29)31(4)25(34)36-17-19-8-6-5-7-9-19;1-26(2,3)37-25(33)30-13-12-27(18-30)15-20(16-27)28-22-11-10-21(14-23(22)31(34)35)29(4)24(32)36-17-19-8-6-5-7-9-19;1-26(2,3)35-25(33)31-13-12-27(18-31)15-20(16-27)29-23-11-10-21(14-22(23)28)30(4)24(32)34-17-19-8-6-5-7-9-19;2-1-3;/h5-11,14,21H,12-13,15-18H2,1-4H3,(H2,29,30);5-11,14,20,28H,12-13,15-18H2,1-4H3;5-11,14,20,29H,12-13,15-18,28H2,1-4H3;;
InChIKeyZCRPXORYSSBJIX-UHFFFAOYSA-N
MW1668.13 g/mol
LogP17.03
Rot. Bonds15

About tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc

tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc (PubChem CID 162083824) has the molecular formula C83H105BrN14O14Zn and a molecular weight of 1668.13 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc
PubChem CID162083824
Molecular FormulaC83H105BrN14O14Zn
Molecular Weight1668.13 g/mol
Exact Mass1664.64
IUPAC Nametert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc
SMILESCN(C(=O)OCc1ccccc1)c1ccc(NC2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c(N)c1.CN(C(=O)OCc1ccccc1)c1ccc(NC2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1.CN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1.N#CBr.[Zn]
InChIInChI=1S/C28H35N5O4.C27H34N4O6.C27H36N4O4.CBrN.Zn/c1-27(2,3)37-26(35)32-13-12-28(18-32)15-21(16-28)33-23-11-10-20(14-22(23)30-24(33)29)31(4)25(34)36-17-19-8-6-5-7-9-19;1-26(2,3)37-25(33)30-13-12-27(18-30)15-20(16-27)28-22-11-10-21(14-23(22)31(34)35)29(4)24(32)36-17-19-8-6-5-7-9-19;1-26(2,3)35-25(33)31-13-12-27(18-31)15-20(16-27)29-23-11-10-21(14-22(23)28)30(4)24(32)34-17-19-8-6-5-7-9-19;2-1-3;/h5-11,14,21H,12-13,15-18H2,1-4H3,(H2,29,30);5-11,14,20,28H,12-13,15-18H2,1-4H3;5-11,14,20,29H,12-13,15-18,28H2,1-4H3;;
InChIKeyZCRPXORYSSBJIX-UHFFFAOYSA-N
XLogP17.03
TPSA338.09 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001668.13
LogP ≤ 517.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc with MolForge

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Related Compounds

Tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277851
benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
CID 157236176
tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]anilino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]-2-nitroanilino]-2-azaspiro[3.3]heptane-2-carboxylate;carbononitridic bromide;methane;zinc
CID 159566738
CID 160416166
CID 160416166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc?
The IUPAC name of tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc (CID 162083824) is tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc.
What is the SMILES notation for tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc?
The canonical SMILES for tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc is CN(C(=O)OCc1ccccc1)c1ccc(NC2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c(N)c1.CN(C(=O)OCc1ccccc1)c1ccc(NC2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1.CN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1.N#CBr.[Zn].
What is the InChIKey of tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc?
The InChIKey is ZCRPXORYSSBJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4.C27H34N4O6.C27H36N4O4.CBrN.Zn/c1-27(2,3)37-26(35)32-13-12-28(18-32)15-21(16-28)33-23-11-10-20(14-22(23)30-24(33)29)31(4)25(34)36-17-19-8-6-5-7-9-19;1-26(2,3)37-25(33)30-13-12-27(18-30)15-20(16-27)28-22-11-10-21(14-23(22)31(34)35)29(4)24(32)36-17-19-8-6-5-7-9-19;1-26(2,3)35-25(33)31-13-12-27(18-31)15-20(16-27)29-23-11-10-21(14-22(23)28)30(4)24(32)34-17-19-8-6-5-7-9-19;2-1-3;/h5-11,14,21H,12-13,15-18H2,1-4H3,(H2,29,30);5-11,14,20,28H,12-13,15-18H2,1-4H3;5-11,14,20,29H,12-13,15-18,28H2,1-4H3;;.
What are the key properties of tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc?
tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc has a molecular weight of 1668.13 g/mol, XLogP of 17.03, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;zinc is sourced from PubChem (CID 162083824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).