tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide

C167H231ClI3N33O29S3V2 — CID 172938576

IUPACtert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide
SMILESC.CC(C)(C)OC(=O)N/N=C/c1cccc(C#N)c1.CC(C)(C)OC(=O)NNCc1cccc(C#N)c1.CCOC(=O)N1CCN(C(=O)N(Cc2cccc(C#N)c2)NC(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCN(C(=O)N(Cc2cccc(C#N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.CCOC(=O)N1CCN(C(=O)N(N)Cc2cccc(C#N)c2)CC1.Cl.I.I[V]I.N#Cc1cccc(C=O)c1.[H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCN(C(=O)OCC)CC2)c1.[H]/N=C(\OCC)c1cccc(CN(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCN(C(=O)OCC)CC2)c1.[V]
InChIInChI=1S/C33H49N5O6S.C31H46N6O5S.C31H43N5O5S.C21H29N5O5.C16H21N5O3.C13H17N3O2.C13H15N3O2.C8H5NO.CH4.ClH.3HI.2V/c1-9-43-31(34)26-13-11-12-25(18-26)21-38(32(39)36-14-16-37(17-15-36)33(40)44-10-2)35-45(41,42)30-28(23(5)6)19-27(22(3)4)20-29(30)24(7)8;1-8-42-31(39)36-14-12-35(13-15-36)30(38)37(19-23-10-9-11-24(16-23)29(32)33)34-43(40,41)28-26(21(4)5)17-25(20(2)3)18-27(28)22(6)7;1-8-41-31(38)35-14-12-34(13-15-35)30(37)36(20-25-11-9-10-24(16-25)19-32)33-42(39,40)29-27(22(4)5)17-26(21(2)3)18-28(29)23(6)7;1-5-30-20(29)25-11-9-24(10-12-25)19(28)26(23-18(27)31-21(2,3)4)15-17-8-6-7-16(13-17)14-22;1-2-24-16(23)20-8-6-19(7-9-20)15(22)21(18)12-14-5-3-4-13(10-14)11-17;2*1-13(2,3)18-12(17)16-15-9-11-6-4-5-10(7-11)8-14;9-5-7-2-1-3-8(4-7)6-10;;;;;;;/h11-13,18-20,22-24,34-35H,9-10,14-17,21H2,1-8H3;9-11,16-18,20-22,34H,8,12-15,19H2,1-7H3,(H3,32,33);9-11,16-18,21-23,33H,8,12-15,20H2,1-7H3;6-8,13H,5,9-12,15H2,1-4H3,(H,23,27);3-5,10H,2,6-9,12,18H2,1H3;4-7,15H,9H2,1-3H3,(H,16,17);4-7,9H,1-3H3,(H,16,17);1-4,6H;1H4;4*1H;;/q;;;;;;;;;;;;;;+2/p-2/b34-31-;;;;;;15-9+;;;;;;;;
InChIKeyXOTBQMWAOXWJLU-MBUMYYJVSA-L
MW3779.14 g/mol
LogP29.60
Rot. Bonds42

About tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide

tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide (PubChem CID 172938576) has the molecular formula C167H231ClI3N33O29S3V2 and a molecular weight of 3779.14 g/mol. Its IUPAC name is tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide
PubChem CID172938576
Molecular FormulaC167H231ClI3N33O29S3V2
Molecular Weight3779.14 g/mol
Exact Mass3776.25
IUPAC Nametert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide
SMILESC.CC(C)(C)OC(=O)N/N=C/c1cccc(C#N)c1.CC(C)(C)OC(=O)NNCc1cccc(C#N)c1.CCOC(=O)N1CCN(C(=O)N(Cc2cccc(C#N)c2)NC(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCN(C(=O)N(Cc2cccc(C#N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.CCOC(=O)N1CCN(C(=O)N(N)Cc2cccc(C#N)c2)CC1.Cl.I.I[V]I.N#Cc1cccc(C=O)c1.[H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCN(C(=O)OCC)CC2)c1.[H]/N=C(\OCC)c1cccc(CN(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCN(C(=O)OCC)CC2)c1.[V]
InChIInChI=1S/C33H49N5O6S.C31H46N6O5S.C31H43N5O5S.C21H29N5O5.C16H21N5O3.C13H17N3O2.C13H15N3O2.C8H5NO.CH4.ClH.3HI.2V/c1-9-43-31(34)26-13-11-12-25(18-26)21-38(32(39)36-14-16-37(17-15-36)33(40)44-10-2)35-45(41,42)30-28(23(5)6)19-27(22(3)4)20-29(30)24(7)8;1-8-42-31(39)36-14-12-35(13-15-36)30(38)37(19-23-10-9-11-24(16-23)29(32)33)34-43(40,41)28-26(21(4)5)17-25(20(2)3)18-27(28)22(6)7;1-8-41-31(38)35-14-12-34(13-15-35)30(37)36(20-25-11-9-10-24(16-25)19-32)33-42(39,40)29-27(22(4)5)17-26(21(2)3)18-28(29)23(6)7;1-5-30-20(29)25-11-9-24(10-12-25)19(28)26(23-18(27)31-21(2,3)4)15-17-8-6-7-16(13-17)14-22;1-2-24-16(23)20-8-6-19(7-9-20)15(22)21(18)12-14-5-3-4-13(10-14)11-17;2*1-13(2,3)18-12(17)16-15-9-11-6-4-5-10(7-11)8-14;9-5-7-2-1-3-8(4-7)6-10;;;;;;;/h11-13,18-20,22-24,34-35H,9-10,14-17,21H2,1-8H3;9-11,16-18,20-22,34H,8,12-15,19H2,1-7H3,(H3,32,33);9-11,16-18,21-23,33H,8,12-15,20H2,1-7H3;6-8,13H,5,9-12,15H2,1-4H3,(H,23,27);3-5,10H,2,6-9,12,18H2,1H3;4-7,15H,9H2,1-3H3,(H,16,17);4-7,9H,1-3H3,(H,16,17);1-4,6H;1H4;4*1H;;/q;;;;;;;;;;;;;;+2/p-2/b34-31-;;;;;;15-9+;;;;;;;;
InChIKeyXOTBQMWAOXWJLU-MBUMYYJVSA-L
XLogP29.60
TPSA812.12 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds42
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003779.14
LogP ≤ 529.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide?
The IUPAC name of tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide (CID 172938576) is tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide.
What is the SMILES notation for tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide?
The canonical SMILES for tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide is C.CC(C)(C)OC(=O)N/N=C/c1cccc(C#N)c1.CC(C)(C)OC(=O)NNCc1cccc(C#N)c1.CCOC(=O)N1CCN(C(=O)N(Cc2cccc(C#N)c2)NC(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCN(C(=O)N(Cc2cccc(C#N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.CCOC(=O)N1CCN(C(=O)N(N)Cc2cccc(C#N)c2)CC1.Cl.I.I[V]I.N#Cc1cccc(C=O)c1.[H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCN(C(=O)OCC)CC2)c1.[H]/N=C(\OCC)c1cccc(CN(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCN(C(=O)OCC)CC2)c1.[V].
What is the InChIKey of tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide?
The InChIKey is XOTBQMWAOXWJLU-MBUMYYJVSA-L. The full InChI is InChI=1S/C33H49N5O6S.C31H46N6O5S.C31H43N5O5S.C21H29N5O5.C16H21N5O3.C13H17N3O2.C13H15N3O2.C8H5NO.CH4.ClH.3HI.2V/c1-9-43-31(34)26-13-11-12-25(18-26)21-38(32(39)36-14-16-37(17-15-36)33(40)44-10-2)35-45(41,42)30-28(23(5)6)19-27(22(3)4)20-29(30)24(7)8;1-8-42-31(39)36-14-12-35(13-15-36)30(38)37(19-23-10-9-11-24(16-23)29(32)33)34-43(40,41)28-26(21(4)5)17-25(20(2)3)18-27(28)22(6)7;1-8-41-31(38)35-14-12-34(13-15-35)30(37)36(20-25-11-9-10-24(16-25)19-32)33-42(39,40)29-27(22(4)5)17-26(21(2)3)18-28(29)23(6)7;1-5-30-20(29)25-11-9-24(10-12-25)19(28)26(23-18(27)31-21(2,3)4)15-17-8-6-7-16(13-17)14-22;1-2-24-16(23)20-8-6-19(7-9-20)15(22)21(18)12-14-5-3-4-13(10-14)11-17;2*1-13(2,3)18-12(17)16-15-9-11-6-4-5-10(7-11)8-14;9-5-7-2-1-3-8(4-7)6-10;;;;;;;/h11-13,18-20,22-24,34-35H,9-10,14-17,21H2,1-8H3;9-11,16-18,20-22,34H,8,12-15,19H2,1-7H3,(H3,32,33);9-11,16-18,21-23,33H,8,12-15,20H2,1-7H3;6-8,13H,5,9-12,15H2,1-4H3,(H,23,27);3-5,10H,2,6-9,12,18H2,1H3;4-7,15H,9H2,1-3H3,(H,16,17);4-7,9H,1-3H3,(H,16,17);1-4,6H;1H4;4*1H;;/q;;;;;;;;;;;;;;+2/p-2/b34-31-;;;;;;15-9+;;;;;;;;.
What are the key properties of tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide?
tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide has a molecular weight of 3779.14 g/mol, XLogP of 29.60, 42 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-cyanophenyl)methylamino]carbamate;tert-butyl N-[(E)-(3-cyanophenyl)methylideneamino]carbamate;diiodovanadium;ethyl 4-[amino-[(3-cyanophenyl)methyl]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-carbamimidoylphenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[(3-cyanophenyl)methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;ethyl 4-[[3-(C-ethoxycarbonimidoyl)phenyl]methyl-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate;3-formylbenzonitrile;methane;vanadium;hydrochloride;hydroiodide is sourced from PubChem (CID 172938576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).