(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C48H86I3N5O12P3SSiV — CID 160840782

IUPAC(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCC(C)(C)S(=O)N(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCc2c(C(N)=NO)cccc21.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.I[V](I)I.[C-]#[N+]c1cc(C(=O)O)ccc1OC(C)C
InChIInChI=1S/C22H39N3O3SSi.C11H11NO3.C9H21O6P3.C6H15N.3HI.V/c1-21(2,3)29(27)25(14-15-28-30(7,8)22(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(23)24-26;1-7(2)15-10-5-4-8(11(13)14)6-9(10)12-3;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;;;;/h9-11,19,26H,12-15H2,1-8H3,(H2,23,24);4-7H,1-2H3,(H,13,14);4-9H2,1-3H3;4-6H2,1-3H3;3*1H;/q;;;;;;;+3/p-3/t19-,29?;;;;;;;/m0......./s1
InChIKeySHZOSQLFZFVTHD-MGKSXNORSA-K
MW1509.97 g/mol
LogP16.14
Rot. Bonds19

About (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 160840782) has the molecular formula C48H86I3N5O12P3SSiV and a molecular weight of 1509.97 g/mol. Its IUPAC name is (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

Compound Name(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
PubChem CID160840782
Molecular FormulaC48H86I3N5O12P3SSiV
Molecular Weight1509.97 g/mol
Exact Mass1509.15
IUPAC Name(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCC(C)(C)S(=O)N(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCc2c(C(N)=NO)cccc21.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.I[V](I)I.[C-]#[N+]c1cc(C(=O)O)ccc1OC(C)C
InChIInChI=1S/C22H39N3O3SSi.C11H11NO3.C9H21O6P3.C6H15N.3HI.V/c1-21(2,3)29(27)25(14-15-28-30(7,8)22(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(23)24-26;1-7(2)15-10-5-4-8(11(13)14)6-9(10)12-3;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;;;;/h9-11,19,26H,12-15H2,1-8H3,(H2,23,24);4-7H,1-2H3,(H,13,14);4-9H2,1-3H3;4-6H2,1-3H3;3*1H;/q;;;;;;;+3/p-3/t19-,29?;;;;;;;/m0......./s1
InChIKeySHZOSQLFZFVTHD-MGKSXNORSA-K
XLogP16.14
TPSA221.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.97
LogP ≤ 516.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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': 'iodine', 'substructure': 'N/A'}

Analyze (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide with MolForge

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Related Compounds

[(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
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
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
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
[(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate
CID 155759234
2-[2-hydroxyethyl-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
CID 140694142
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
(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine
CID 123220032
methyl 2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 123431024
bis(1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid
CID 172944469
(1R)-N'-hydroxy-1-methyl-2,3-dihydro-1H-indene-4-carboximidamide
CID 58344637

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The IUPAC name of (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 160840782) is (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.
What is the SMILES notation for (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The canonical SMILES for (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CC(C)(C)S(=O)N(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCc2c(C(N)=NO)cccc21.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.I[V](I)I.[C-]#[N+]c1cc(C(=O)O)ccc1OC(C)C.
What is the InChIKey of (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The InChIKey is SHZOSQLFZFVTHD-MGKSXNORSA-K. The full InChI is InChI=1S/C22H39N3O3SSi.C11H11NO3.C9H21O6P3.C6H15N.3HI.V/c1-21(2,3)29(27)25(14-15-28-30(7,8)22(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(23)24-26;1-7(2)15-10-5-4-8(11(13)14)6-9(10)12-3;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;;;;/h9-11,19,26H,12-15H2,1-8H3,(H2,23,24);4-7H,1-2H3,(H,13,14);4-9H2,1-3H3;4-6H2,1-3H3;3*1H;/q;;;;;;;+3/p-3/t19-,29?;;;;;;;/m0......./s1.
What are the key properties of (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1509.97 g/mol, XLogP of 16.14, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-tert-butylsulfinylamino]-N'-hydroxy-2,3-dihydro-1H-indene-4-carboximidamide;N,N-diethylethanamine;3-isocyano-4-propan-2-yloxybenzoic acid;triiodovanadium;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 160840782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).