bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate

C163H233ClN16O42 — CID 159441533

About bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate

bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate (PubChem CID 159441533) has the molecular formula C163H233ClN16O42 and a molecular weight of 3124.18 g/mol. Its IUPAC name is bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate.

Molecular Properties

• Compound Name: bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate
• PubChem CID: 159441533
• Molecular Formula: C163H233ClN16O42
• Molecular Weight: 3124.18 g/mol
• Exact Mass: 3121.63
• IUPAC Name: bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate
• SMILES: C.C.C.C.C=CCOC(=O)Cl.C=CCOC(=O)NC[C@@H](Cc1coc2ccccc12)NC(=O)OC(C)(C)C.C=CCOC(=O)NC[C@H](N)Cc1coc2ccccc12.CC#N.CC#N.CC(C)(C)OC(=O)N[C@@H](CN)Cc1coc2ccccc12.CC(C)(C)OC(=O)N[C@@H](CO)Cc1coc2ccccc12.CC(C)(C)OC(=O)N[C@@H](CO)Cc1coc2ccccc12.CC(C)(C)OC(=O)N[C@H](Cc1coc2ccccc12)CN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.NN.N[C@@H](CO)Cc1coc2ccccc12.N[C@@H](CO)Cc1coc2ccccc12.O
• InChI: InChI=1S/C24H24N2O5.C20H26N2O5.C16H22N2O3.2C16H21NO4.C15H18N2O3.2C11H13NO2.2C10H18O5.C4H5ClO2.2C2H3N.C2H6O.4CH4.H4N2.H2O/c1-24(2,3)31-23(29)25-16(12-15-14-30-20-11-7-6-8-17(15)20)13-26-21(27)18-9-4-5-10-19(18)22(26)28;1-5-10-25-18(23)21-12-15(22-19(24)27-20(2,3)4)11-14-13-26-17-9-7-6-8-16(14)17;1-16(2,3)21-15(19)18-12(9-17)8-11-10-20-14-7-5-4-6-13(11)14;2*1-16(2,3)21-15(19)17-12(9-18)8-11-10-20-14-7-5-4-6-13(11)14;1-2-7-19-15(18)17-9-12(16)8-11-10-20-14-6-4-3-5-13(11)14;2*12-9(6-13)5-8-7-14-11-4-2-1-3-10(8)11;2*1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-7-4(5)6;3*1-2-3;;;;;1-2;/h4-11,14,16H,12-13H2,1-3H3,(H,25,29);5-9,13,15H,1,10-12H2,2-4H3,(H,21,23)(H,22,24);4-7,10,12H,8-9,17H2,1-3H3,(H,18,19);2*4-7,10,12,18H,8-9H2,1-3H3,(H,17,19);2-6,10,12H,1,7-9,16H2,(H,17,18);2*1-4,7,9,13H,5-6,12H2;2*1-6H3;2H,1,3H2;2*1H3;3H,2H2,1H3;4*1H4;1-2H2;1H2/t16-;15-;4*12-;2*9-;;;;;;;;;;;;/m11111111............/s1
• InChIKey: MGVSUIOCVJWUOH-KEKZRCGVSA-N
• XLogP: 30.19
• TPSA: 897.12 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 49
• Rotatable Bonds: 38
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3124.18
LogP ≤ 5	30.19
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate?

The IUPAC name of bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate (CID 159441533) is bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate.

What is the SMILES notation for bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate?

The canonical SMILES for bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate is C.C.C.C.C=CCOC(=O)Cl.C=CCOC(=O)NC[C@@H](Cc1coc2ccccc12)NC(=O)OC(C)(C)C.C=CCOC(=O)NC[C@H](N)Cc1coc2ccccc12.CC#N.CC#N.CC(C)(C)OC(=O)N[C@@H](CN)Cc1coc2ccccc12.CC(C)(C)OC(=O)N[C@@H](CO)Cc1coc2ccccc12.CC(C)(C)OC(=O)N[C@@H](CO)Cc1coc2ccccc12.CC(C)(C)OC(=O)N[C@H](Cc1coc2ccccc12)CN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.NN.N[C@@H](CO)Cc1coc2ccccc12.N[C@@H](CO)Cc1coc2ccccc12.O.

What is the InChIKey of bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate?

The InChIKey is MGVSUIOCVJWUOH-KEKZRCGVSA-N. The full InChI is InChI=1S/C24H24N2O5.C20H26N2O5.C16H22N2O3.2C16H21NO4.C15H18N2O3.2C11H13NO2.2C10H18O5.C4H5ClO2.2C2H3N.C2H6O.4CH4.H4N2.H2O/c1-24(2,3)31-23(29)25-16(12-15-14-30-20-11-7-6-8-17(15)20)13-26-21(27)18-9-4-5-10-19(18)22(26)28;1-5-10-25-18(23)21-12-15(22-19(24)27-20(2,3)4)11-14-13-26-17-9-7-6-8-16(14)17;1-16(2,3)21-15(19)18-12(9-17)8-11-10-20-14-7-5-4-6-13(11)14;2*1-16(2,3)21-15(19)17-12(9-18)8-11-10-20-14-7-5-4-6-13(11)14;1-2-7-19-15(18)17-9-12(16)8-11-10-20-14-6-4-3-5-13(11)14;2*12-9(6-13)5-8-7-14-11-4-2-1-3-10(8)11;2*1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-7-4(5)6;3*1-2-3;;;;;1-2;/h4-11,14,16H,12-13H2,1-3H3,(H,25,29);5-9,13,15H,1,10-12H2,2-4H3,(H,21,23)(H,22,24);4-7,10,12H,8-9,17H2,1-3H3,(H,18,19);2*4-7,10,12,18H,8-9H2,1-3H3,(H,17,19);2-6,10,12H,1,7-9,16H2,(H,17,18);2*1-4,7,9,13H,5-6,12H2;2*1-6H3;2H,1,3H2;2*1H3;3H,2H2,1H3;4*1H4;1-2H2;1H2/t16-;15-;4*12-;2*9-;;;;;;;;;;;;/m11111111............/s1.

What are the key properties of bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate?

bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate has a molecular weight of 3124.18 g/mol, XLogP of 30.19, 38 rotatable bonds, 18 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis((2R)-2-amino-3-(1-benzofuran-3-yl)propan-1-ol);tert-butyl N-[(2R)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;bis(tert-butyl N-[(2R)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate);bis(tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate);ethanol;hydrazine;methane;prop-2-enyl N-[(2R)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[(2R)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate;hydrate is sourced from PubChem (CID 159441533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).