lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide

C189H201Cl2FLiN29O34S10 — CID 159772331

IUPAClithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CCl)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@@H](O)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](N(c3cccnc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](Nc3cccnc3)C2)cc1.Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](Nc3cccnc3)C2)cc1.Nc1cccnc1.O=C(O)CS.O=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccnc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccnc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1.O[C@@H]1CCNC1.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C38H38N6O7S2.C32H35N5O3S.C27H27N5OS.C27H31N3O4S.C23H23ClN2O3S.2C12H10N2O4S.C6H4ClNO4S.C5H6N2.C4H9NO.C2H4O2S.CH3F.Li.H2O/c1-38(2,3)51-37(46)41-33-17-12-28(35-7-5-21-52-35)22-34(33)40-36(45)27-10-8-26(9-11-27)24-42-20-18-31(25-42)43(30-6-4-19-39-23-30)53(49,50)32-15-13-29(14-16-32)44(47)48;1-32(2,3)40-31(39)36-27-13-12-24(29-7-5-17-41-29)18-28(27)35-30(38)23-10-8-22(9-11-23)20-37-16-14-26(21-37)34-25-6-4-15-33-19-25;28-24-10-9-21(26-4-2-14-34-26)15-25(24)31-27(33)20-7-5-19(6-8-20)17-32-13-11-23(18-32)30-22-3-1-12-29-16-22;1-27(2,3)34-26(33)29-22-11-10-20(24-5-4-14-35-24)15-23(22)28-25(32)19-8-6-18(7-9-19)16-30-13-12-21(31)17-30;1-23(2,3)29-22(28)26-18-11-10-17(20-5-4-12-30-20)13-19(18)25-21(27)16-8-6-15(14-24)7-9-16;2*15-14(16)11-3-5-12(6-4-11)19(17,18)9-10-2-1-7-13-8-10;7-13(11,12)6-3-1-5(2-4-6)8(9)10;6-5-2-1-3-7-4-5;6-4-1-2-5-3-4;3-2(4)1-5;1-2;;/h4-17,19,21-23,31H,18,20,24-25H2,1-3H3,(H,40,45)(H,41,46);4-13,15,17-19,26,34H,14,16,20-21H2,1-3H3,(H,35,38)(H,36,39);1-10,12,14-16,23,30H,11,13,17-18,28H2,(H,31,33);4-11,14-15,21,31H,12-13,16-17H2,1-3H3,(H,28,32)(H,29,33);4-13H,14H2,1-3H3,(H,25,27)(H,26,28);2*1-8H,9H2;1-4H;1-4H,6H2;4-6H,1-3H2;5H,1H2,(H,3,4);1H3;;1H2/q;;;;;;;;;;;;+1;/p-1/t31-;26-;23-;21-;;;;;;4-;;;;/m0001.....1..../s1/i;;;;;;;;;;;1D;;
InChIKeyNGGUZOPQYFIVAN-VHQMBHBZSA-M
MW3841.38 g/mol
LogP35.42
Rot. Bonds48

About lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide

lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide (PubChem CID 159772331) has the molecular formula C189H201Cl2FLiN29O34S10 and a molecular weight of 3841.38 g/mol. Its IUPAC name is lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide.

Molecular Properties

Compound Namelithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide
PubChem CID159772331
Molecular FormulaC189H201Cl2FLiN29O34S10
Molecular Weight3841.38 g/mol
Exact Mass3837.17
IUPAC Namelithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CCl)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@@H](O)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](N(c3cccnc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](Nc3cccnc3)C2)cc1.Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](Nc3cccnc3)C2)cc1.Nc1cccnc1.O=C(O)CS.O=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccnc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccnc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1.O[C@@H]1CCNC1.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C38H38N6O7S2.C32H35N5O3S.C27H27N5OS.C27H31N3O4S.C23H23ClN2O3S.2C12H10N2O4S.C6H4ClNO4S.C5H6N2.C4H9NO.C2H4O2S.CH3F.Li.H2O/c1-38(2,3)51-37(46)41-33-17-12-28(35-7-5-21-52-35)22-34(33)40-36(45)27-10-8-26(9-11-27)24-42-20-18-31(25-42)43(30-6-4-19-39-23-30)53(49,50)32-15-13-29(14-16-32)44(47)48;1-32(2,3)40-31(39)36-27-13-12-24(29-7-5-17-41-29)18-28(27)35-30(38)23-10-8-22(9-11-23)20-37-16-14-26(21-37)34-25-6-4-15-33-19-25;28-24-10-9-21(26-4-2-14-34-26)15-25(24)31-27(33)20-7-5-19(6-8-20)17-32-13-11-23(18-32)30-22-3-1-12-29-16-22;1-27(2,3)34-26(33)29-22-11-10-20(24-5-4-14-35-24)15-23(22)28-25(32)19-8-6-18(7-9-19)16-30-13-12-21(31)17-30;1-23(2,3)29-22(28)26-18-11-10-17(20-5-4-12-30-20)13-19(18)25-21(27)16-8-6-15(14-24)7-9-16;2*15-14(16)11-3-5-12(6-4-11)19(17,18)9-10-2-1-7-13-8-10;7-13(11,12)6-3-1-5(2-4-6)8(9)10;6-5-2-1-3-7-4-5;6-4-1-2-5-3-4;3-2(4)1-5;1-2;;/h4-17,19,21-23,31H,18,20,24-25H2,1-3H3,(H,40,45)(H,41,46);4-13,15,17-19,26,34H,14,16,20-21H2,1-3H3,(H,35,38)(H,36,39);1-10,12,14-16,23,30H,11,13,17-18,28H2,(H,31,33);4-11,14-15,21,31H,12-13,16-17H2,1-3H3,(H,28,32)(H,29,33);4-13H,14H2,1-3H3,(H,25,27)(H,26,28);2*1-8H,9H2;1-4H;1-4H,6H2;4-6H,1-3H2;5H,1H2,(H,3,4);1H3;;1H2/q;;;;;;;;;;;;+1;/p-1/t31-;26-;23-;21-;;;;;;4-;;;;/m0001.....1..../s1/i;;;;;;;;;;;1D;;
InChIKeyNGGUZOPQYFIVAN-VHQMBHBZSA-M
XLogP35.42
TPSA897.37 Ų
H-Bond Donors18
H-Bond Acceptors54
Rotatable Bonds48
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003841.38
LogP ≤ 535.42
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1054

Analyze lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;4-nitrobenzenesulfonyl chloride;4-nitro-N-phenylbenzenesulfonamide;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide
CID 160085521
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine
CID 162135522

Frequently Asked Questions

What is the IUPAC name of lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide?
The IUPAC name of lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide (CID 159772331) is lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide.
What is the SMILES notation for lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide?
The canonical SMILES for lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CCl)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@@H](O)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](N(c3cccnc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](Nc3cccnc3)C2)cc1.Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](Nc3cccnc3)C2)cc1.Nc1cccnc1.O=C(O)CS.O=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccnc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccnc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1.O[C@@H]1CCNC1.[2H]CF.[Li+].[OH-].
What is the InChIKey of lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide?
The InChIKey is NGGUZOPQYFIVAN-VHQMBHBZSA-M. The full InChI is InChI=1S/C38H38N6O7S2.C32H35N5O3S.C27H27N5OS.C27H31N3O4S.C23H23ClN2O3S.2C12H10N2O4S.C6H4ClNO4S.C5H6N2.C4H9NO.C2H4O2S.CH3F.Li.H2O/c1-38(2,3)51-37(46)41-33-17-12-28(35-7-5-21-52-35)22-34(33)40-36(45)27-10-8-26(9-11-27)24-42-20-18-31(25-42)43(30-6-4-19-39-23-30)53(49,50)32-15-13-29(14-16-32)44(47)48;1-32(2,3)40-31(39)36-27-13-12-24(29-7-5-17-41-29)18-28(27)35-30(38)23-10-8-22(9-11-23)20-37-16-14-26(21-37)34-25-6-4-15-33-19-25;28-24-10-9-21(26-4-2-14-34-26)15-25(24)31-27(33)20-7-5-19(6-8-20)17-32-13-11-23(18-32)30-22-3-1-12-29-16-22;1-27(2,3)34-26(33)29-22-11-10-20(24-5-4-14-35-24)15-23(22)28-25(32)19-8-6-18(7-9-19)16-30-13-12-21(31)17-30;1-23(2,3)29-22(28)26-18-11-10-17(20-5-4-12-30-20)13-19(18)25-21(27)16-8-6-15(14-24)7-9-16;2*15-14(16)11-3-5-12(6-4-11)19(17,18)9-10-2-1-7-13-8-10;7-13(11,12)6-3-1-5(2-4-6)8(9)10;6-5-2-1-3-7-4-5;6-4-1-2-5-3-4;3-2(4)1-5;1-2;;/h4-17,19,21-23,31H,18,20,24-25H2,1-3H3,(H,40,45)(H,41,46);4-13,15,17-19,26,34H,14,16,20-21H2,1-3H3,(H,35,38)(H,36,39);1-10,12,14-16,23,30H,11,13,17-18,28H2,(H,31,33);4-11,14-15,21,31H,12-13,16-17H2,1-3H3,(H,28,32)(H,29,33);4-13H,14H2,1-3H3,(H,25,27)(H,26,28);2*1-8H,9H2;1-4H;1-4H,6H2;4-6H,1-3H2;5H,1H2,(H,3,4);1H3;;1H2/q;;;;;;;;;;;;+1;/p-1/t31-;26-;23-;21-;;;;;;4-;;;;/m0001.....1..../s1/i;;;;;;;;;;;1D;;.
What are the key properties of lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide?
lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide has a molecular weight of 3841.38 g/mol, XLogP of 35.42, 48 rotatable bonds, 18 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide;tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[[4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate;deuterio(fluoro)methane;4-nitrobenzenesulfonyl chloride;bis(3-[(4-nitrophenyl)sulfonylmethyl]pyridine);pyridin-3-amine;(3R)-pyrrolidin-3-ol;2-sulfanylacetic acid;hydroxide is sourced from PubChem (CID 159772331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).