sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride

C155H190Cl4N37NaO39S6 — CID 162043715

IUPACsodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride
SMILESCOC(=O)[C@@H](C)NC(=O)OC(C)(C)C.C[C@@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.Cl.Cl.NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(N)cc1-2.NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(N)cc1-2.[Na+].[OH-]
InChIInChI=1S/2C26H30N6O6S.2C21H22N6O4S.2C18H17N5O3S.C9H17NO4.2C8H15NO4.4ClH.Na.H2O/c2*1-14(29-25(35)38-26(2,3)4)24(34)30-16-7-5-15-6-12-19-21(23(27)33)31-32(22(19)20(15)13-16)17-8-10-18(11-9-17)39(28,36)37;2*1-11(22)21(29)25-13-4-2-12-3-9-16-18(20(23)28)26-27(19(16)17(12)10-13)14-5-7-15(8-6-14)32(24,30)31;2*19-11-3-1-10-2-8-14-16(18(20)24)22-23(17(14)15(10)9-11)12-4-6-13(7-5-12)27(21,25)26;1-6(7(11)13-5)10-8(12)14-9(2,3)4;2*1-5(6(10)11)9-7(12)13-8(2,3)4;;;;;;/h2*5,7-11,13-14H,6,12H2,1-4H3,(H2,27,33)(H,29,35)(H,30,34)(H2,28,36,37);2*2,4-8,10-11H,3,9,22H2,1H3,(H2,23,28)(H,25,29)(H2,24,30,31);2*1,3-7,9H,2,8,19H2,(H2,20,24)(H2,21,25,26);6H,1-5H3,(H,10,12);2*5H,1-4H3,(H,9,12)(H,10,11);4*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/t2*14-;2*11-;;;6-;2*5-;;;;;;/m1010..110....../s1
InChIKeyJAHNHOPYXOBUIG-YHROJCPRSA-M
MW3552.65 g/mol
LogP9.30
Rot. Bonds34

About sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride

sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride (PubChem CID 162043715) has the molecular formula C155H190Cl4N37NaO39S6 and a molecular weight of 3552.65 g/mol. Its IUPAC name is sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride.

Molecular Properties

Compound Namesodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride
PubChem CID162043715
Molecular FormulaC155H190Cl4N37NaO39S6
Molecular Weight3552.65 g/mol
Exact Mass3548.10
IUPAC Namesodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride
SMILESCOC(=O)[C@@H](C)NC(=O)OC(C)(C)C.C[C@@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.Cl.Cl.NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(N)cc1-2.NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(N)cc1-2.[Na+].[OH-]
InChIInChI=1S/2C26H30N6O6S.2C21H22N6O4S.2C18H17N5O3S.C9H17NO4.2C8H15NO4.4ClH.Na.H2O/c2*1-14(29-25(35)38-26(2,3)4)24(34)30-16-7-5-15-6-12-19-21(23(27)33)31-32(22(19)20(15)13-16)17-8-10-18(11-9-17)39(28,36)37;2*1-11(22)21(29)25-13-4-2-12-3-9-16-18(20(23)28)26-27(19(16)17(12)10-13)14-5-7-15(8-6-14)32(24,30)31;2*19-11-3-1-10-2-8-14-16(18(20)24)22-23(17(14)15(10)9-11)12-4-6-13(7-5-12)27(21,25)26;1-6(7(11)13-5)10-8(12)14-9(2,3)4;2*1-5(6(10)11)9-7(12)13-8(2,3)4;;;;;;/h2*5,7-11,13-14H,6,12H2,1-4H3,(H2,27,33)(H,29,35)(H,30,34)(H2,28,36,37);2*2,4-8,10-11H,3,9,22H2,1H3,(H2,23,28)(H,25,29)(H2,24,30,31);2*1,3-7,9H,2,8,19H2,(H2,20,24)(H2,21,25,26);6H,1-5H3,(H,10,12);2*5H,1-4H3,(H,9,12)(H,10,11);4*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/t2*14-;2*11-;;;6-;2*5-;;;;;;/m1010..110....../s1
InChIKeyJAHNHOPYXOBUIG-YHROJCPRSA-M
XLogP9.30
TPSA1269.45 Ų
H-Bond Donors27
H-Bond Acceptors53
Rotatable Bonds34
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003552.65
LogP ≤ 59.30
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1053

Analyze sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride with MolForge

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Related Compounds

8-[(4-methoxyphenyl)sulfonylamino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10187615
8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole
CID 157411105
8-[(4-fluoro-2-methylbenzoyl)amino]-1-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828740
1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 58818206
1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 87999814
8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223038
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291636
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
2-amino-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;4-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161075182
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763

Frequently Asked Questions

What is the IUPAC name of sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride?
The IUPAC name of sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride (CID 162043715) is sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride.
What is the SMILES notation for sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride?
The canonical SMILES for sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride is COC(=O)[C@@H](C)NC(=O)OC(C)(C)C.C[C@@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.Cl.Cl.NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(N)cc1-2.NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(N)cc1-2.[Na+].[OH-].
What is the InChIKey of sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride?
The InChIKey is JAHNHOPYXOBUIG-YHROJCPRSA-M. The full InChI is InChI=1S/2C26H30N6O6S.2C21H22N6O4S.2C18H17N5O3S.C9H17NO4.2C8H15NO4.4ClH.Na.H2O/c2*1-14(29-25(35)38-26(2,3)4)24(34)30-16-7-5-15-6-12-19-21(23(27)33)31-32(22(19)20(15)13-16)17-8-10-18(11-9-17)39(28,36)37;2*1-11(22)21(29)25-13-4-2-12-3-9-16-18(20(23)28)26-27(19(16)17(12)10-13)14-5-7-15(8-6-14)32(24,30)31;2*19-11-3-1-10-2-8-14-16(18(20)24)22-23(17(14)15(10)9-11)12-4-6-13(7-5-12)27(21,25)26;1-6(7(11)13-5)10-8(12)14-9(2,3)4;2*1-5(6(10)11)9-7(12)13-8(2,3)4;;;;;;/h2*5,7-11,13-14H,6,12H2,1-4H3,(H2,27,33)(H,29,35)(H,30,34)(H2,28,36,37);2*2,4-8,10-11H,3,9,22H2,1H3,(H2,23,28)(H,25,29)(H2,24,30,31);2*1,3-7,9H,2,8,19H2,(H2,20,24)(H2,21,25,26);6H,1-5H3,(H,10,12);2*5H,1-4H3,(H,9,12)(H,10,11);4*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1/t2*14-;2*11-;;;6-;2*5-;;;;;;/m1010..110....../s1.
What are the key properties of sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride?
sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride has a molecular weight of 3552.65 g/mol, XLogP of 9.30, 34 rotatable bonds, 27 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride is sourced from PubChem (CID 162043715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).