4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate

C173H284N39O40S2+ — CID 172953792

IUPAC4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate
SMILESC.CCC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)C(CCCN=C(N)N)NC(=O)C(C)CCCN=C(N)N.CCC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)CNC(=O)C(C)C.CCC(=O)C(CSC)NC(=O)CCC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)COCCCC(=O)C(C)Cc1ccc(/C(C)=N/OCCNC(=O)OCCOC)cc1.CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CC(CCC(=O)O)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CNC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)NC
InChIInChI=1S/C43H67N5O11S.C43H54N2O7S.C34H65N15O6.C28H56N14O4.C24H37N3O12.CH4/c1-8-37(49)35(28-60-7)45-40(52)18-17-39(51)34(25-29(2)3)46-42(54)36-11-9-20-48(36)41(53)27-57-21-10-12-38(50)30(4)26-32-13-15-33(16-14-32)31(5)47-59-22-19-44-43(55)58-24-23-56-6;1-8-44-37-23-20-30(2)27-35(37)42(4,5)39(44)18-14-10-9-11-15-19-40-43(6,7)36-29-34(53(50,51)52)22-24-38(36)45(40)26-16-12-13-17-33(47)28-32(31(3)46)21-25-41(48)49;1-4-26(51)24(11-7-15-45-33(39)40)48-30(55)22(10-6-14-44-32(37)38)18-27(52)25(12-8-16-46-34(41)42)49-29(54)21(9-5-13-43-31(35)36)17-23(50)19-47-28(53)20(2)3;1-3-21(43)19(10-6-14-39-27(33)34)42-24(46)18(9-5-13-38-26(31)32)16-22(44)20(11-7-15-40-28(35)36)41-23(45)17(2)8-4-12-37-25(29)30;1-25-15(5-9-21(34)35)17(28)12-14(4-8-20(32)33)24(39)27-16(6-10-22(36)37)18(29)11-13(23(38)26-2)3-7-19(30)31;/h13-16,29-30,34-36H,8-12,17-28H2,1-7H3,(H,44,55)(H,45,52)(H,46,54);9-11,14-15,18-20,22-24,27,29,32H,8,12-13,16-17,21,25-26,28H2,1-7H3,(H-,48,49,50,51,52);20-22,24-25H,4-19H2,1-3H3,(H,47,53)(H,48,55)(H,49,54)(H4,35,36,43)(H4,37,38,44)(H4,39,40,45)(H4,41,42,46);17-20H,3-16H2,1-2H3,(H,41,45)(H,42,46)(H4,29,30,37)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40);13-16,25H,3-12H2,1-2H3,(H,26,38)(H,27,39)(H,30,31)(H,32,33)(H,34,35)(H,36,37);1H4/p+1/b47-31+;;;;;
InChIKeyPMFSJGWRKYIZDL-PMQZFRSDSA-O
MW3614.54 g/mol
LogP7.10
Rot. Bonds125

About 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate

4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate (PubChem CID 172953792) has the molecular formula C173H284N39O40S2+ and a molecular weight of 3614.54 g/mol. Its IUPAC name is 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate.

Molecular Properties

Compound Name4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate
PubChem CID172953792
Molecular FormulaC173H284N39O40S2+
Molecular Weight3614.54 g/mol
Exact Mass3612.08
IUPAC Name4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate
SMILESC.CCC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)C(CCCN=C(N)N)NC(=O)C(C)CCCN=C(N)N.CCC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)CNC(=O)C(C)C.CCC(=O)C(CSC)NC(=O)CCC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)COCCCC(=O)C(C)Cc1ccc(/C(C)=N/OCCNC(=O)OCCOC)cc1.CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CC(CCC(=O)O)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CNC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)NC
InChIInChI=1S/C43H67N5O11S.C43H54N2O7S.C34H65N15O6.C28H56N14O4.C24H37N3O12.CH4/c1-8-37(49)35(28-60-7)45-40(52)18-17-39(51)34(25-29(2)3)46-42(54)36-11-9-20-48(36)41(53)27-57-21-10-12-38(50)30(4)26-32-13-15-33(16-14-32)31(5)47-59-22-19-44-43(55)58-24-23-56-6;1-8-44-37-23-20-30(2)27-35(37)42(4,5)39(44)18-14-10-9-11-15-19-40-43(6,7)36-29-34(53(50,51)52)22-24-38(36)45(40)26-16-12-13-17-33(47)28-32(31(3)46)21-25-41(48)49;1-4-26(51)24(11-7-15-45-33(39)40)48-30(55)22(10-6-14-44-32(37)38)18-27(52)25(12-8-16-46-34(41)42)49-29(54)21(9-5-13-43-31(35)36)17-23(50)19-47-28(53)20(2)3;1-3-21(43)19(10-6-14-39-27(33)34)42-24(46)18(9-5-13-38-26(31)32)16-22(44)20(11-7-15-40-28(35)36)41-23(45)17(2)8-4-12-37-25(29)30;1-25-15(5-9-21(34)35)17(28)12-14(4-8-20(32)33)24(39)27-16(6-10-22(36)37)18(29)11-13(23(38)26-2)3-7-19(30)31;/h13-16,29-30,34-36H,8-12,17-28H2,1-7H3,(H,44,55)(H,45,52)(H,46,54);9-11,14-15,18-20,22-24,27,29,32H,8,12-13,16-17,21,25-26,28H2,1-7H3,(H-,48,49,50,51,52);20-22,24-25H,4-19H2,1-3H3,(H,47,53)(H,48,55)(H,49,54)(H4,35,36,43)(H4,37,38,44)(H4,39,40,45)(H4,41,42,46);17-20H,3-16H2,1-2H3,(H,41,45)(H,42,46)(H4,29,30,37)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40);13-16,25H,3-12H2,1-2H3,(H,26,38)(H,27,39)(H,30,31)(H,32,33)(H,34,35)(H,36,37);1H4/p+1/b47-31+;;;;;
InChIKeyPMFSJGWRKYIZDL-PMQZFRSDSA-O
XLogP7.10
TPSA1339.78 Ų
H-Bond Donors33
H-Bond Acceptors46
Rotatable Bonds125
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003614.54
LogP ≤ 57.10
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172961644
(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[7-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-2-oxoheptyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-methyl-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R)-8-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-7-(diaminomethylideneamino)-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-(methylamino)-5-oxooctanoic acid
CID 172964560
(4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide
CID 159311736
(4S,7R)-4-[[(2R)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172980922
(4R,7S)-4-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172975741
(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-acetamido-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-5-[9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononoxy]-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-5-oxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172920946
(4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-1-methylsulfanyl-3-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;methane
CID 159645283
(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-4-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172973967
(4R,7S)-7-[[(2S)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-7-[[1-[2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5,8-dioxooctan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 172941926
(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172959815
(4S)-4-[[(2R)-1-amino-6-[6-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-6-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5S)-8-carbamimidamido-5-[[(4R,7S)-1,10-dicarbamimidamido-7-[[(4R,7S)-1,10-dicarbamimidamido-7-[[(4R)-1-carbamimidamido-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-2-[3-(2-methoxyethoxy)propanoylamino]-3-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-5-[5-[[(2R,5R)-5-[[(5S)-5-[[(2S)-1-[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentoxy]-4-oxopentanoyl]amino]-7-(methylcarbamoyl)-5-oxodecanedioic acid
CID 158242980
(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(4R)-8-[[(2R,5R)-6-(ethylamino)-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172963703

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate?
The IUPAC name of 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate (CID 172953792) is 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate.
What is the SMILES notation for 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate?
The canonical SMILES for 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate is C.CCC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)C(CCCN=C(N)N)NC(=O)C(C)CCCN=C(N)N.CCC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)CC(=O)CNC(=O)C(C)C.CCC(=O)C(CSC)NC(=O)CCC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)COCCCC(=O)C(C)Cc1ccc(/C(C)=N/OCCNC(=O)OCCOC)cc1.CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CC(CCC(=O)O)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CNC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)NC.
What is the InChIKey of 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate?
The InChIKey is PMFSJGWRKYIZDL-PMQZFRSDSA-O. The full InChI is InChI=1S/C43H67N5O11S.C43H54N2O7S.C34H65N15O6.C28H56N14O4.C24H37N3O12.CH4/c1-8-37(49)35(28-60-7)45-40(52)18-17-39(51)34(25-29(2)3)46-42(54)36-11-9-20-48(36)41(53)27-57-21-10-12-38(50)30(4)26-32-13-15-33(16-14-32)31(5)47-59-22-19-44-43(55)58-24-23-56-6;1-8-44-37-23-20-30(2)27-35(37)42(4,5)39(44)18-14-10-9-11-15-19-40-43(6,7)36-29-34(53(50,51)52)22-24-38(36)45(40)26-16-12-13-17-33(47)28-32(31(3)46)21-25-41(48)49;1-4-26(51)24(11-7-15-45-33(39)40)48-30(55)22(10-6-14-44-32(37)38)18-27(52)25(12-8-16-46-34(41)42)49-29(54)21(9-5-13-43-31(35)36)17-23(50)19-47-28(53)20(2)3;1-3-21(43)19(10-6-14-39-27(33)34)42-24(46)18(9-5-13-38-26(31)32)16-22(44)20(11-7-15-40-28(35)36)41-23(45)17(2)8-4-12-37-25(29)30;1-25-15(5-9-21(34)35)17(28)12-14(4-8-20(32)33)24(39)27-16(6-10-22(36)37)18(29)11-13(23(38)26-2)3-7-19(30)31;/h13-16,29-30,34-36H,8-12,17-28H2,1-7H3,(H,44,55)(H,45,52)(H,46,54);9-11,14-15,18-20,22-24,27,29,32H,8,12-13,16-17,21,25-26,28H2,1-7H3,(H-,48,49,50,51,52);20-22,24-25H,4-19H2,1-3H3,(H,47,53)(H,48,55)(H,49,54)(H4,35,36,43)(H4,37,38,44)(H4,39,40,45)(H4,41,42,46);17-20H,3-16H2,1-2H3,(H,41,45)(H,42,46)(H4,29,30,37)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40);13-16,25H,3-12H2,1-2H3,(H,26,38)(H,27,39)(H,30,31)(H,32,33)(H,34,35)(H,36,37);1H4/p+1/b47-31+;;;;;.
What are the key properties of 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate?
4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate has a molecular weight of 3614.54 g/mol, XLogP of 7.10, 125 rotatable bonds, 33 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate is sourced from PubChem (CID 172953792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).