1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate

C112H141N19O32S8 — CID 161032210

IUPAC1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)N(CC)C4C[C@@H](C)S(=O)(=O)c5sc(S(N)(=O)=O)cc54)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)NS(=O)(=O)c4nnc(CC(C)=O)s4)cc32)c1C.CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)C(C)OC(=O)CCC(=O)Oc3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN(CC)CC)c3C)C(=O)N4)cc21
InChIInChI=1S/2C39H50N6O11S3.C34H41N7O10S2/c1-8-44(9-2)16-15-41-37(49)35-22(5)30(42-23(35)6)19-27-26-18-25(11-12-29(26)43-36(27)48)56-33(47)14-13-32(46)55-24(7)38(50)45(10-3)31-17-21(4)58(51,52)39-28(31)20-34(57-39)59(40,53)54;1-8-40-31-17-21(4)58(51,52)39-28(31)20-34(57-39)59(53,54)44-36(48)24(7)55-32(46)13-14-33(47)56-25-11-12-29-26(18-25)27(37(49)43-29)19-30-22(5)35(23(6)42-30)38(50)41-15-16-45(9-2)10-3;1-7-41(8-2)14-13-35-33(47)30-19(4)26(36-20(30)5)17-24-23-16-22(9-10-25(23)37-32(24)46)51-29(44)12-11-28(43)50-21(6)31(45)40-53(48,49)34-39-38-27(52-34)15-18(3)42/h11-12,18-21,24,31,42H,8-10,13-17H2,1-7H3,(H,41,49)(H,43,48)(H2,40,53,54);11-12,18-21,24,31,40,42H,8-10,13-17H2,1-7H3,(H,41,50)(H,43,49)(H,44,48);9-10,16-17,21,36H,7-8,11-15H2,1-6H3,(H,35,47)(H,37,46)(H,40,45)/b2*27-19-;24-17-/t21-,24?,31?;21-,24?,31-;/m11./s1
InChIKeyTZTPQYLFIYYXMW-ZORNBJKOSA-N
MW2522.00 g/mol
LogP9.58
Rot. Bonds50

About 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate

1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate (PubChem CID 161032210) has the molecular formula C112H141N19O32S8 and a molecular weight of 2522.00 g/mol. Its IUPAC name is 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate
PubChem CID161032210
Molecular FormulaC112H141N19O32S8
Molecular Weight2522.00 g/mol
Exact Mass2519.78
IUPAC Name1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)N(CC)C4C[C@@H](C)S(=O)(=O)c5sc(S(N)(=O)=O)cc54)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)NS(=O)(=O)c4nnc(CC(C)=O)s4)cc32)c1C.CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)C(C)OC(=O)CCC(=O)Oc3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN(CC)CC)c3C)C(=O)N4)cc21
InChIInChI=1S/2C39H50N6O11S3.C34H41N7O10S2/c1-8-44(9-2)16-15-41-37(49)35-22(5)30(42-23(35)6)19-27-26-18-25(11-12-29(26)43-36(27)48)56-33(47)14-13-32(46)55-24(7)38(50)45(10-3)31-17-21(4)58(51,52)39-28(31)20-34(57-39)59(40,53)54;1-8-40-31-17-21(4)58(51,52)39-28(31)20-34(57-39)59(53,54)44-36(48)24(7)55-32(46)13-14-33(47)56-25-11-12-29-26(18-25)27(37(49)43-29)19-30-22(5)35(23(6)42-30)38(50)41-15-16-45(9-2)10-3;1-7-41(8-2)14-13-35-33(47)30-19(4)26(36-20(30)5)17-24-23-16-22(9-10-25(23)37-32(24)46)51-29(44)12-11-28(43)50-21(6)31(45)40-53(48,49)34-39-38-27(52-34)15-18(3)42/h11-12,18-21,24,31,42H,8-10,13-17H2,1-7H3,(H,41,49)(H,43,48)(H2,40,53,54);11-12,18-21,24,31,40,42H,8-10,13-17H2,1-7H3,(H,41,50)(H,43,49)(H,44,48);9-10,16-17,21,36H,7-8,11-15H2,1-6H3,(H,35,47)(H,37,46)(H,40,45)/b2*27-19-;24-17-/t21-,24?,31?;21-,24?,31-;/m11./s1
InChIKeyTZTPQYLFIYYXMW-ZORNBJKOSA-N
XLogP9.58
TPSA719.60 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds50
Heavy Atoms171
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002522.00
LogP ≤ 59.58
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate?
The IUPAC name of 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate (CID 161032210) is 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate.
What is the SMILES notation for 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate?
The canonical SMILES for 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)N(CC)C4C[C@@H](C)S(=O)(=O)c5sc(S(N)(=O)=O)cc54)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)NS(=O)(=O)c4nnc(CC(C)=O)s4)cc32)c1C.CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)C(C)OC(=O)CCC(=O)Oc3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN(CC)CC)c3C)C(=O)N4)cc21.
What is the InChIKey of 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate?
The InChIKey is TZTPQYLFIYYXMW-ZORNBJKOSA-N. The full InChI is InChI=1S/2C39H50N6O11S3.C34H41N7O10S2/c1-8-44(9-2)16-15-41-37(49)35-22(5)30(42-23(35)6)19-27-26-18-25(11-12-29(26)43-36(27)48)56-33(47)14-13-32(46)55-24(7)38(50)45(10-3)31-17-21(4)58(51,52)39-28(31)20-34(57-39)59(40,53)54;1-8-40-31-17-21(4)58(51,52)39-28(31)20-34(57-39)59(53,54)44-36(48)24(7)55-32(46)13-14-33(47)56-25-11-12-29-26(18-25)27(37(49)43-29)19-30-22(5)35(23(6)42-30)38(50)41-15-16-45(9-2)10-3;1-7-41(8-2)14-13-35-33(47)30-19(4)26(36-20(30)5)17-24-23-16-22(9-10-25(23)37-32(24)46)51-29(44)12-11-28(43)50-21(6)31(45)40-53(48,49)34-39-38-27(52-34)15-18(3)42/h11-12,18-21,24,31,42H,8-10,13-17H2,1-7H3,(H,41,49)(H,43,48)(H2,40,53,54);11-12,18-21,24,31,40,42H,8-10,13-17H2,1-7H3,(H,41,50)(H,43,49)(H,44,48);9-10,16-17,21,36H,7-8,11-15H2,1-6H3,(H,35,47)(H,37,46)(H,40,45)/b2*27-19-;24-17-/t21-,24?,31?;21-,24?,31-;/m11./s1.
What are the key properties of 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate?
1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate has a molecular weight of 2522.00 g/mol, XLogP of 9.58, 50 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-[ethyl-[(6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-oxopropan-2-yl] butanedioate;1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate is sourced from PubChem (CID 161032210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).