sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride

C120H181BrClN32NaO22S5 — CID 158389693

IUPACsodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NCCCCNc1ncc(C(N)=O)cc1S.CCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCN.CCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C.CC[O-].COC(=O)CCSc1cc(C(N)=O)cnc1NCCCCNC(=O)OC(C)(C)C.Cl.N#CBr.[H]/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C35H49N9O6S.C30H41N9O4S.C19H30N4O5S.C16H23N5O3S.C15H24N4O3S.C2H5O.CBrN.2CH4.ClH.Na/c1-8-43-28(25(23(4)41-43)15-11-10-13-18-44-26(19-22(3)40-44)32(47)49-9-2)31(46)39-33-42(17-14-12-16-37-34(48)50-35(5,6)7)30-27(51-33)20-24(21-38-30)29(36)45;1-5-38-25(22(20(4)36-38)12-8-7-10-15-39-23(16-19(3)35-39)29(42)43-6-2)28(41)34-30-37(14-11-9-13-31)27-24(44-30)17-21(18-33-27)26(32)40;1-19(2,3)28-18(26)22-9-6-5-8-21-17-14(29-10-7-15(24)27-4)11-13(12-23-17)16(20)25;1-16(2,3)24-15(23)19-6-4-5-7-21-13-11(25-14(21)18)8-10(9-20-13)12(17)22;1-15(2,3)22-14(21)18-7-5-4-6-17-13-11(23)8-10(9-19-13)12(16)20;1-2-3;2-1-3;;;;/h19-21H,8-18H2,1-7H3,(H2,36,45)(H,37,48);16-18H,5-15,31H2,1-4H3,(H2,32,40);11-12H,5-10H2,1-4H3,(H2,20,25)(H,21,23)(H,22,26);8-9,18H,4-7H2,1-3H3,(H2,17,22)(H,19,23);8-9,23H,4-7H2,1-3H3,(H2,16,20)(H,17,19)(H,18,21);2H2,1H3;;2*1H4;1H;/q;;;;;-1;;;;;+1/b39-33-;34-30-;;18-14-;;;;;;;
InChIKeyQQRLRISIFCLMKT-ZHZHBADGSA-N
MW2722.65 g/mol
LogP13.80
Rot. Bonds55

About sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride

sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride (PubChem CID 158389693) has the molecular formula C120H181BrClN32NaO22S5 and a molecular weight of 2722.65 g/mol. Its IUPAC name is sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride.

Molecular Properties

Compound Namesodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride
PubChem CID158389693
Molecular FormulaC120H181BrClN32NaO22S5
Molecular Weight2722.65 g/mol
Exact Mass2719.14
IUPAC Namesodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NCCCCNc1ncc(C(N)=O)cc1S.CCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCN.CCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C.CC[O-].COC(=O)CCSc1cc(C(N)=O)cnc1NCCCCNC(=O)OC(C)(C)C.Cl.N#CBr.[H]/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C35H49N9O6S.C30H41N9O4S.C19H30N4O5S.C16H23N5O3S.C15H24N4O3S.C2H5O.CBrN.2CH4.ClH.Na/c1-8-43-28(25(23(4)41-43)15-11-10-13-18-44-26(19-22(3)40-44)32(47)49-9-2)31(46)39-33-42(17-14-12-16-37-34(48)50-35(5,6)7)30-27(51-33)20-24(21-38-30)29(36)45;1-5-38-25(22(20(4)36-38)12-8-7-10-15-39-23(16-19(3)35-39)29(42)43-6-2)28(41)34-30-37(14-11-9-13-31)27-24(44-30)17-21(18-33-27)26(32)40;1-19(2,3)28-18(26)22-9-6-5-8-21-17-14(29-10-7-15(24)27-4)11-13(12-23-17)16(20)25;1-16(2,3)24-15(23)19-6-4-5-7-21-13-11(25-14(21)18)8-10(9-20-13)12(17)22;1-15(2,3)22-14(21)18-7-5-4-6-17-13-11(23)8-10(9-19-13)12(16)20;1-2-3;2-1-3;;;;/h19-21H,8-18H2,1-7H3,(H2,36,45)(H,37,48);16-18H,5-15,31H2,1-4H3,(H2,32,40);11-12H,5-10H2,1-4H3,(H2,20,25)(H,21,23)(H,22,26);8-9,18H,4-7H2,1-3H3,(H2,17,22)(H,19,23);8-9,23H,4-7H2,1-3H3,(H2,16,20)(H,17,19)(H,18,21);2H2,1H3;;2*1H4;1H;/q;;;;;-1;;;;;+1/b39-33-;34-30-;;18-14-;;;;;;;
InChIKeyQQRLRISIFCLMKT-ZHZHBADGSA-N
XLogP13.80
TPSA777.83 Ų
H-Bond Donors14
H-Bond Acceptors48
Rotatable Bonds55
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002722.65
LogP ≤ 513.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate
CID 155786923
Ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate
CID 155786964
N,N-dimethyl-2-(methylamino)pyridine-4-carboxamide;N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;4-(3,5-dimethylpyrazol-1-yl)-N-methylpyridin-2-amine;N,N-dimethylpyridin-2-amine;ethyl 2-[2-(methylamino)-1,3-thiazol-4-yl]acetate;ethyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate;[2-(methylamino)-4-pyridinyl]-pyrrolidin-1-ylmethanone;[2-methyl-6-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;[2-methyl-6-(methylamino)-4-pyridinyl]-pyrrolidin-1-ylmethanone;methyl 2-(methylamino)-1,3-thiazole-4-carboxylate;N-methyl-4-pyrazol-1-ylpyridin-2-amine;N,N,2-trimethyl-6-(methylamino)pyridine-4-carboxamide
CID 158205265
N,N-dimethylaniline;N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;4-(3,5-dimethylpyrazol-1-yl)-N-methylpyridin-2-amine;N,N-dimethylpyridin-2-amine;ethyl 2-[2-(methylamino)-1,3-thiazol-4-yl]acetate;ethyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate;methyl 3-(methylamino)-3-pyridin-2-ylpropanoate;methyl 2-(methylamino)-1,3-thiazole-4-carboxylate;N-methyl-4-pyrazol-1-ylpyridin-2-amine;1-N,1-N,3-N,3-N-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide;1-N,3-N,3-N-trimethyl-5-(methylamino)benzene-1,3-dicarboxamide
CID 160942621

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride?
The IUPAC name of sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride (CID 158389693) is sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride.
What is the SMILES notation for sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride?
The canonical SMILES for sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride is C.C.CC(C)(C)OC(=O)NCCCCNc1ncc(C(N)=O)cc1S.CCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCN.CCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C.CC[O-].COC(=O)CCSc1cc(C(N)=O)cnc1NCCCCNC(=O)OC(C)(C)C.Cl.N#CBr.[H]/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride?
The InChIKey is QQRLRISIFCLMKT-ZHZHBADGSA-N. The full InChI is InChI=1S/C35H49N9O6S.C30H41N9O4S.C19H30N4O5S.C16H23N5O3S.C15H24N4O3S.C2H5O.CBrN.2CH4.ClH.Na/c1-8-43-28(25(23(4)41-43)15-11-10-13-18-44-26(19-22(3)40-44)32(47)49-9-2)31(46)39-33-42(17-14-12-16-37-34(48)50-35(5,6)7)30-27(51-33)20-24(21-38-30)29(36)45;1-5-38-25(22(20(4)36-38)12-8-7-10-15-39-23(16-19(3)35-39)29(42)43-6-2)28(41)34-30-37(14-11-9-13-31)27-24(44-30)17-21(18-33-27)26(32)40;1-19(2,3)28-18(26)22-9-6-5-8-21-17-14(29-10-7-15(24)27-4)11-13(12-23-17)16(20)25;1-16(2,3)24-15(23)19-6-4-5-7-21-13-11(25-14(21)18)8-10(9-20-13)12(17)22;1-15(2,3)22-14(21)18-7-5-4-6-17-13-11(23)8-10(9-19-13)12(16)20;1-2-3;2-1-3;;;;/h19-21H,8-18H2,1-7H3,(H2,36,45)(H,37,48);16-18H,5-15,31H2,1-4H3,(H2,32,40);11-12H,5-10H2,1-4H3,(H2,20,25)(H,21,23)(H,22,26);8-9,18H,4-7H2,1-3H3,(H2,17,22)(H,19,23);8-9,23H,4-7H2,1-3H3,(H2,16,20)(H,17,19)(H,18,21);2H2,1H3;;2*1H4;1H;/q;;;;;-1;;;;;+1/b39-33-;34-30-;;18-14-;;;;;;;.
What are the key properties of sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride?
sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride has a molecular weight of 2722.65 g/mol, XLogP of 13.80, 55 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[4-(6-carbamoyl-2-imino-[1,3]thiazolo[4,5-b]pyridin-3-yl)butyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-3-sulfanyl-2-pyridinyl)amino]butyl]carbamate;carbononitridic bromide;ethanolate;ethyl 2-[5-[5-[[3-(4-aminobutyl)-6-carbamoyl-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate;methane;methyl 3-[[5-carbamoyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-pyridinyl]sulfanyl]propanoate;hydrochloride is sourced from PubChem (CID 158389693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).