lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride

C139H204Cl5LiN29NaO18S7 — CID 161010222

About lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride

lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride (PubChem CID 161010222) has the molecular formula C139H204Cl5LiN29NaO18S7 and a molecular weight of 3001.01 g/mol. Its IUPAC name is lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride.

Molecular Properties

• Compound Name: lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride
• PubChem CID: 161010222
• Molecular Formula: C139H204Cl5LiN29NaO18S7
• Molecular Weight: 3001.01 g/mol
• Exact Mass: 2996.25
• IUPAC Name: lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride
• SMILES: CC[C@H]1CCc2sc3ncnc(NC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CN(C(=O)OC(C)(C)C)C1CCC(N)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Nc2ncnc3sc4c(c23)[C@@H](CO)CC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CS(=O)(=O)Cl.Cl.Cl.O=C(CCl)N1CCCC1.OC[C@H]1CCc2sc3ncnc(Cl)c3c21.[C-]#N.[C-]#[N+]C[C@H]1CCc2sc3ncnc(NC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.[Li+].[Na+].[OH-]
• InChI: InChI=1S/C23H33N5O3S.C23H31N5O2S.C23H34N4O2S.C22H32N4O3S.C18H25N5OS.C12H24N2O2.C10H9ClN2OS.C6H10ClNO.CH3ClO2S.CN.2ClH.Li.Na.H2O/c1-23(2,3)31-22(30)28(4)15-8-6-14(7-9-15)27-20-19-18-13(11-17(24)29)5-10-16(18)32-21(19)26-12-25-20;1-23(2,3)30-22(29)28(5)16-9-7-15(8-10-16)27-20-19-18-14(12-24-4)6-11-17(18)31-21(19)26-13-25-20;1-6-14-7-12-17-18(14)19-20(24-13-25-21(19)30-17)26-15-8-10-16(11-9-15)27(5)22(28)29-23(2,3)4;1-22(2,3)29-21(28)26(4)15-8-6-14(7-9-15)25-19-18-17-13(11-27)5-10-16(17)30-20(18)24-12-23-19;1-20-11-3-5-12(6-4-11)23-17-16-15-10(8-14(19)24)2-7-13(15)25-18(16)22-9-21-17;1-12(2,3)16-11(15)14(4)10-7-5-9(13)6-8-10;11-9-8-7-5(3-14)1-2-6(7)15-10(8)13-4-12-9;7-5-6(9)8-3-1-2-4-8;1-5(2,3)4;1-2;;;;;/h12-15H,5-11H2,1-4H3,(H2,24,29)(H,25,26,27);13-16H,6-12H2,1-3,5H3,(H,25,26,27);13-16H,6-12H2,1-5H3,(H,24,25,26);12-15,27H,5-11H2,1-4H3,(H,23,24,25);9-12,20H,2-8H2,1H3,(H2,19,24)(H,21,22,23);9-10H,5-8,13H2,1-4H3;4-5,14H,1-3H2;1-5H2;1H3;;2*1H;;;1H2/q;;;;;;;;;-1;;;2*+1;/p-1/t13-,14?,15?;2*14-,15?,16?;13-,14?,15?;10-,11?,12?;;5-;;;;;;;;/m11011.1......../s1
• InChIKey: MQPQRLBCLCWTGN-OTRBTIASSA-M
• XLogP: 22.27
• TPSA: 639.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 25
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3001.01
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride?

The IUPAC name of lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride (CID 161010222) is lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride.

What is the SMILES notation for lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride?

The canonical SMILES for lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride is CC[C@H]1CCc2sc3ncnc(NC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CN(C(=O)OC(C)(C)C)C1CCC(N)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Nc2ncnc3sc4c(c23)[C@@H](CO)CC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CS(=O)(=O)Cl.Cl.Cl.O=C(CCl)N1CCCC1.OC[C@H]1CCc2sc3ncnc(Cl)c3c21.[C-]#N.[C-]#[N+]C[C@H]1CCc2sc3ncnc(NC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.[Li+].[Na+].[OH-].

What is the InChIKey of lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride?

The InChIKey is MQPQRLBCLCWTGN-OTRBTIASSA-M. The full InChI is InChI=1S/C23H33N5O3S.C23H31N5O2S.C23H34N4O2S.C22H32N4O3S.C18H25N5OS.C12H24N2O2.C10H9ClN2OS.C6H10ClNO.CH3ClO2S.CN.2ClH.Li.Na.H2O/c1-23(2,3)31-22(30)28(4)15-8-6-14(7-9-15)27-20-19-18-13(11-17(24)29)5-10-16(18)32-21(19)26-12-25-20;1-23(2,3)30-22(29)28(5)16-9-7-15(8-10-16)27-20-19-18-14(12-24-4)6-11-17(18)31-21(19)26-13-25-20;1-6-14-7-12-17-18(14)19-20(24-13-25-21(19)30-17)26-15-8-10-16(11-9-15)27(5)22(28)29-23(2,3)4;1-22(2,3)29-21(28)26(4)15-8-6-14(7-9-15)25-19-18-17-13(11-27)5-10-16(17)30-20(18)24-12-23-19;1-20-11-3-5-12(6-4-11)23-17-16-15-10(8-14(19)24)2-7-13(15)25-18(16)22-9-21-17;1-12(2,3)16-11(15)14(4)10-7-5-9(13)6-8-10;11-9-8-7-5(3-14)1-2-6(7)15-10(8)13-4-12-9;7-5-6(9)8-3-1-2-4-8;1-5(2,3)4;1-2;;;;;/h12-15H,5-11H2,1-4H3,(H2,24,29)(H,25,26,27);13-16H,6-12H2,1-3,5H3,(H,25,26,27);13-16H,6-12H2,1-5H3,(H,24,25,26);12-15,27H,5-11H2,1-4H3,(H,23,24,25);9-12,20H,2-8H2,1H3,(H2,19,24)(H,21,22,23);9-10H,5-8,13H2,1-4H3;4-5,14H,1-3H2;1-5H2;1H3;;2*1H;;;1H2/q;;;;;;;;;-1;;;2*+1;/p-1/t13-,14?,15?;2*14-,15?,16?;13-,14?,15?;10-,11?,12?;;5-;;;;;;;;/m11011.1......../s1.

What are the key properties of lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride?

lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride has a molecular weight of 3001.01 g/mol, XLogP of 22.27, 25 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(hydroxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-1-pyrrolidin-1-ylethanone;[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]methanol;methanesulfonyl chloride;2-[(3R)-12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;cyanide;hydroxide;dihydrochloride is sourced from PubChem (CID 161010222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).