tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid

C62H82N8O12Si — CID 172947159

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid
SMILES[2H]C(C)(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])O)no2)cc1[N+]#[C-].[2H]C(C)(C)Oc1ccc(C(=O)O)cc1C#N.[2H]C([2H])(O[Si](C)(C)C(C)(C)C)C([2H])([2H])N(C(=O)OC(C)(C)C)[C@H]1CCc2c(/C(N)=N\O)cccc21
InChIInChI=1S/C28H32N4O5.C23H39N3O4Si.C11H11NO3/c1-17(2)35-24-13-10-18(16-22(24)29-6)26-30-25(31-37-26)21-9-7-8-20-19(21)11-12-23(20)32(14-15-33)27(34)36-28(3,4)5;1-22(2,3)30-21(27)26(14-15-29-31(7,8)23(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(24)25-28;1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h7-10,13,16-17,23,33H,11-12,14-15H2,1-5H3;9-11,19,28H,12-15H2,1-8H3,(H2,24,25);3-5,7H,1-2H3,(H,13,14)/t23-;19-;/m00./s1/i14D2,15D2,17D;14D2,15D2;7D
InChIKeyPKHGKKVPNSHFSQ-FTZFXKOASA-N
MW1169.53 g/mol
LogP13.03
Rot. Bonds16

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid (PubChem CID 172947159) has the molecular formula C62H82N8O12Si and a molecular weight of 1169.53 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid
PubChem CID172947159
Molecular FormulaC62H82N8O12Si
Molecular Weight1169.53 g/mol
Exact Mass1168.64
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid
SMILES[2H]C(C)(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])O)no2)cc1[N+]#[C-].[2H]C(C)(C)Oc1ccc(C(=O)O)cc1C#N.[2H]C([2H])(O[Si](C)(C)C(C)(C)C)C([2H])([2H])N(C(=O)OC(C)(C)C)[C@H]1CCc2c(/C(N)=N\O)cccc21
InChIInChI=1S/C28H32N4O5.C23H39N3O4Si.C11H11NO3/c1-17(2)35-24-13-10-18(16-22(24)29-6)26-30-25(31-37-26)21-9-7-8-20-19(21)11-12-23(20)32(14-15-33)27(34)36-28(3,4)5;1-22(2,3)30-21(27)26(14-15-29-31(7,8)23(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(24)25-28;1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h7-10,13,16-17,23,33H,11-12,14-15H2,1-5H3;9-11,19,28H,12-15H2,1-8H3,(H2,24,25);3-5,7H,1-2H3,(H,13,14)/t23-;19-;/m00./s1/i14D2,15D2,17D;14D2,15D2;7D
InChIKeyPKHGKKVPNSHFSQ-FTZFXKOASA-N
XLogP13.03
TPSA269.98 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.53
LogP ≤ 513.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1S)-1-deuterio-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydroinden-1-yl]carbamate;tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid
CID 172947160
tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 140835129
tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 77472225
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-hydroxyethyl)carbamate
CID 67320331
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 67320511
2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 123508758
[(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate
CID 140732155
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 86655569
2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 58367358
methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate
CID 58344879
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 67194216
5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid (CID 172947159) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid is [2H]C(C)(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])O)no2)cc1[N+]#[C-].[2H]C(C)(C)Oc1ccc(C(=O)O)cc1C#N.[2H]C([2H])(O[Si](C)(C)C(C)(C)C)C([2H])([2H])N(C(=O)OC(C)(C)C)[C@H]1CCc2c(/C(N)=N\O)cccc21.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid?
The InChIKey is PKHGKKVPNSHFSQ-FTZFXKOASA-N. The full InChI is InChI=1S/C28H32N4O5.C23H39N3O4Si.C11H11NO3/c1-17(2)35-24-13-10-18(16-22(24)29-6)26-30-25(31-37-26)21-9-7-8-20-19(21)11-12-23(20)32(14-15-33)27(34)36-28(3,4)5;1-22(2,3)30-21(27)26(14-15-29-31(7,8)23(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(24)25-28;1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h7-10,13,16-17,23,33H,11-12,14-15H2,1-5H3;9-11,19,28H,12-15H2,1-8H3,(H2,24,25);3-5,7H,1-2H3,(H,13,14)/t23-;19-;/m00./s1/i14D2,15D2,17D;14D2,15D2;7D.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid has a molecular weight of 1169.53 g/mol, XLogP of 13.03, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethyl]-N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamate;3-cyano-4-(2-deuteriopropan-2-yloxy)benzoic acid is sourced from PubChem (CID 172947159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).