sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide

C210H267Cl2F3N14NaO29Pd- — CID 160747491

IUPACsodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide
SMILESC.C.CC(C)(C)OC(=O)NC1(C(=O)O)CCCC1.CCOC(=O)/C=C/c1ccc(N)cc1.CCOC(=O)/C=C/c1ccc(NC(=O)C2(N(C)C(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ccccc3-5)CCCC2)cc1.CN(C(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1ccccc1-3)C1(C(=O)O)CCCC1.CNC1(C(=O)OC)CCCC1.COC(=O)C1(N(C)C(=O)OC(C)(C)C)CCCC1.COC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC=Cc2ccccc2-4)CCCC1.COC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCCc2ccccc2-4)CCCC1.ClCCl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC=Cc1ccccc1-3.O=CC(F)(F)F.[CH3-].[H][H].[Na+].[OH-].[Pd]
InChIInChI=1S/C42H47N3O4.C32H38N2O3.C32H36N2O3.C31H36N2O3.C24H23NO2.C13H23NO4.C11H19NO4.C11H13NO2.C8H15NO2.C2HF3O.CH2Cl2.2CH4.CH3.Na.H2O.Pd.H2/c1-3-49-37(46)24-19-29-17-21-33(22-18-29)43-41(48)42(25-9-10-26-42)44(2)40(47)32-20-23-35-36(28-32)45-27-11-15-30-12-7-8-16-34(30)39(45)38(35)31-13-5-4-6-14-31;2*1-33(32(31(36)37-2)18-8-9-19-32)30(35)24-16-17-26-27(21-24)34-20-10-14-22-11-6-7-15-25(22)29(34)28(26)23-12-4-3-5-13-23;1-32(31(30(35)36)17-7-8-18-31)29(34)23-15-16-25-26(20-23)33-19-9-13-21-10-5-6-14-24(21)28(33)27(25)22-11-3-2-4-12-22;26-24(27)18-12-13-20-21(15-18)25-14-6-10-16-7-4-5-11-19(16)23(25)22(20)17-8-2-1-3-9-17;1-12(2,3)18-11(16)14(4)13(10(15)17-5)8-6-7-9-13;1-10(2,3)16-9(15)12-11(8(13)14)6-4-5-7-11;1-2-14-11(13)8-5-9-3-6-10(12)7-4-9;1-9-8(7(10)11-2)5-3-4-6-8;3-2(4,5)1-6;2-1-3;;;;;;;/h7-8,12,16-24,28,31H,3-6,9-11,13-15,25-27H2,1-2H3,(H,43,48);6-7,11,15-17,21,23H,3-5,8-10,12-14,18-20H2,1-2H3;6-7,10-11,14-17,21,23H,3-5,8-9,12-13,18-20H2,1-2H3;5-6,10,14-16,20,22H,2-4,7-9,11-13,17-19H2,1H3,(H,35,36);4-7,10-13,15,17H,1-3,8-9,14H2,(H,26,27);6-9H2,1-5H3;4-7H2,1-3H3,(H,12,15)(H,13,14);3-8H,2,12H2,1H3;9H,3-6H2,1-2H3;1H;1H2;2*1H4;1H3;;1H2;;1H/q;;;;;;;;;;;;;-1;+1;;;/p-1/b24-19+;;;;;;;8-5+;;;;;;;;;;
InChIKeyABAYCFIBJQGHPV-ZYAHFAAFSA-M
MW3708.82 g/mol
LogP43.30
Rot. Bonds31

About sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide

sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 160747491) has the molecular formula C210H267Cl2F3N14NaO29Pd- and a molecular weight of 3708.82 g/mol. Its IUPAC name is sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

Compound Namesodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide
PubChem CID160747491
Molecular FormulaC210H267Cl2F3N14NaO29Pd-
Molecular Weight3708.82 g/mol
Exact Mass3704.81
IUPAC Namesodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide
SMILESC.C.CC(C)(C)OC(=O)NC1(C(=O)O)CCCC1.CCOC(=O)/C=C/c1ccc(N)cc1.CCOC(=O)/C=C/c1ccc(NC(=O)C2(N(C)C(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ccccc3-5)CCCC2)cc1.CN(C(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1ccccc1-3)C1(C(=O)O)CCCC1.CNC1(C(=O)OC)CCCC1.COC(=O)C1(N(C)C(=O)OC(C)(C)C)CCCC1.COC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC=Cc2ccccc2-4)CCCC1.COC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCCc2ccccc2-4)CCCC1.ClCCl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC=Cc1ccccc1-3.O=CC(F)(F)F.[CH3-].[H][H].[Na+].[OH-].[Pd]
InChIInChI=1S/C42H47N3O4.C32H38N2O3.C32H36N2O3.C31H36N2O3.C24H23NO2.C13H23NO4.C11H19NO4.C11H13NO2.C8H15NO2.C2HF3O.CH2Cl2.2CH4.CH3.Na.H2O.Pd.H2/c1-3-49-37(46)24-19-29-17-21-33(22-18-29)43-41(48)42(25-9-10-26-42)44(2)40(47)32-20-23-35-36(28-32)45-27-11-15-30-12-7-8-16-34(30)39(45)38(35)31-13-5-4-6-14-31;2*1-33(32(31(36)37-2)18-8-9-19-32)30(35)24-16-17-26-27(21-24)34-20-10-14-22-11-6-7-15-25(22)29(34)28(26)23-12-4-3-5-13-23;1-32(31(30(35)36)17-7-8-18-31)29(34)23-15-16-25-26(20-23)33-19-9-13-21-10-5-6-14-24(21)28(33)27(25)22-11-3-2-4-12-22;26-24(27)18-12-13-20-21(15-18)25-14-6-10-16-7-4-5-11-19(16)23(25)22(20)17-8-2-1-3-9-17;1-12(2,3)18-11(16)14(4)13(10(15)17-5)8-6-7-9-13;1-10(2,3)16-9(15)12-11(8(13)14)6-4-5-7-11;1-2-14-11(13)8-5-9-3-6-10(12)7-4-9;1-9-8(7(10)11-2)5-3-4-6-8;3-2(4,5)1-6;2-1-3;;;;;;;/h7-8,12,16-24,28,31H,3-6,9-11,13-15,25-27H2,1-2H3,(H,43,48);6-7,11,15-17,21,23H,3-5,8-10,12-14,18-20H2,1-2H3;6-7,10-11,14-17,21,23H,3-5,8-9,12-13,18-20H2,1-2H3;5-6,10,14-16,20,22H,2-4,7-9,11-13,17-19H2,1H3,(H,35,36);4-7,10-13,15,17H,1-3,8-9,14H2,(H,26,27);6-9H2,1-5H3;4-7H2,1-3H3,(H,12,15)(H,13,14);3-8H,2,12H2,1H3;9H,3-6H2,1-2H3;1H;1H2;2*1H4;1H3;;1H2;;1H/q;;;;;;;;;;;;;-1;+1;;;/p-1/b24-19+;;;;;;;8-5+;;;;;;;;;;
InChIKeyABAYCFIBJQGHPV-ZYAHFAAFSA-M
XLogP43.30
TPSA557.68 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds31
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003708.82
LogP ≤ 543.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide?
The IUPAC name of sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide (CID 160747491) is sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide.
What is the SMILES notation for sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide?
The canonical SMILES for sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide is C.C.CC(C)(C)OC(=O)NC1(C(=O)O)CCCC1.CCOC(=O)/C=C/c1ccc(N)cc1.CCOC(=O)/C=C/c1ccc(NC(=O)C2(N(C)C(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ccccc3-5)CCCC2)cc1.CN(C(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1ccccc1-3)C1(C(=O)O)CCCC1.CNC1(C(=O)OC)CCCC1.COC(=O)C1(N(C)C(=O)OC(C)(C)C)CCCC1.COC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC=Cc2ccccc2-4)CCCC1.COC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCCc2ccccc2-4)CCCC1.ClCCl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC=Cc1ccccc1-3.O=CC(F)(F)F.[CH3-].[H][H].[Na+].[OH-].[Pd].
What is the InChIKey of sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide?
The InChIKey is ABAYCFIBJQGHPV-ZYAHFAAFSA-M. The full InChI is InChI=1S/C42H47N3O4.C32H38N2O3.C32H36N2O3.C31H36N2O3.C24H23NO2.C13H23NO4.C11H19NO4.C11H13NO2.C8H15NO2.C2HF3O.CH2Cl2.2CH4.CH3.Na.H2O.Pd.H2/c1-3-49-37(46)24-19-29-17-21-33(22-18-29)43-41(48)42(25-9-10-26-42)44(2)40(47)32-20-23-35-36(28-32)45-27-11-15-30-12-7-8-16-34(30)39(45)38(35)31-13-5-4-6-14-31;2*1-33(32(31(36)37-2)18-8-9-19-32)30(35)24-16-17-26-27(21-24)34-20-10-14-22-11-6-7-15-25(22)29(34)28(26)23-12-4-3-5-13-23;1-32(31(30(35)36)17-7-8-18-31)29(34)23-15-16-25-26(20-23)33-19-9-13-21-10-5-6-14-24(21)28(33)27(25)22-11-3-2-4-12-22;26-24(27)18-12-13-20-21(15-18)25-14-6-10-16-7-4-5-11-19(16)23(25)22(20)17-8-2-1-3-9-17;1-12(2,3)18-11(16)14(4)13(10(15)17-5)8-6-7-9-13;1-10(2,3)16-9(15)12-11(8(13)14)6-4-5-7-11;1-2-14-11(13)8-5-9-3-6-10(12)7-4-9;1-9-8(7(10)11-2)5-3-4-6-8;3-2(4,5)1-6;2-1-3;;;;;;;/h7-8,12,16-24,28,31H,3-6,9-11,13-15,25-27H2,1-2H3,(H,43,48);6-7,11,15-17,21,23H,3-5,8-10,12-14,18-20H2,1-2H3;6-7,10-11,14-17,21,23H,3-5,8-9,12-13,18-20H2,1-2H3;5-6,10,14-16,20,22H,2-4,7-9,11-13,17-19H2,1H3,(H,35,36);4-7,10-13,15,17H,1-3,8-9,14H2,(H,26,27);6-9H2,1-5H3;4-7H2,1-3H3,(H,12,15)(H,13,14);3-8H,2,12H2,1H3;9H,3-6H2,1-2H3;1H;1H2;2*1H4;1H3;;1H2;;1H/q;;;;;;;;;;;;;-1;+1;;;/p-1/b24-19+;;;;;;;8-5+;;;;;;;;;;.
What are the key properties of sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide?
sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 3708.82 g/mol, XLogP of 43.30, 31 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbanide;1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylic acid;13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;dichloromethane;ethyl (E)-3-(4-aminophenyl)prop-2-enoate;ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methane;methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-[(13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate;methyl 1-(methylamino)cyclopentane-1-carboxylate;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;molecular hydrogen;palladium;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 160747491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).