N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid

C78H109BrN20O22S — CID 163196024

IUPACN-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid
SMILES[H]/N=C(\O)CCC1/C(O)=N\C(Cc2ccccc2)/C(O)=N\C(C(C)O)C(=O)N(C/C(O)=N/[H])CC(=O)N(C)CC(=O)OC(C)C(/N=C(\O)C(CS(=O)(=O)O)/N=C(\O)C(CCCN/C(N)=N/[H])/N=C(\O)C(Cc2c[nH]c3ccccc23)/N=C(\O)C(/N=C(\O)C(/N=C(\O)C2CCCN2C(=O)C(Cc2ccc(Br)cc2)/N=C(\O)C(C)/N=C/O)C(C)C)C(C)C)C(=O)N1C
InChIInChI=1S/C78H109BrN20O22S/c1-40(2)62(93-74(114)63(41(3)4)92-72(112)57-22-16-30-99(57)75(115)54(90-66(106)42(5)86-39-100)32-46-23-25-48(79)26-24-46)73(113)89-53(33-47-34-85-50-20-14-13-19-49(47)50)68(108)87-51(21-15-29-84-78(82)83)67(107)91-55(38-122(118,119)120)70(110)95-65-44(7)121-61(105)37-96(8)60(104)36-98(35-59(81)103)77(117)64(43(6)101)94-69(109)52(31-45-17-11-10-12-18-45)88-71(111)56(27-28-58(80)102)97(9)76(65)116/h10-14,17-20,23-26,34,39-44,51-57,62-65,85,101H,15-16,21-22,27-33,35-38H2,1-9H3,(H2,80,102)(H2,81,103)(H,86,100)(H,87,108)(H,88,111)(H,89,113)(H,90,106)(H,91,107)(H,92,112)(H,93,114)(H,94,109)(H,95,110)(H4,82,83,84)(H,118,119,120)
InChIKeyGFIASASVBVIMRU-UHFFFAOYSA-N
MW1790.82 g/mol
LogP5.60
Rot. Bonds36

About N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid

N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid (PubChem CID 163196024) has the molecular formula C78H109BrN20O22S and a molecular weight of 1790.82 g/mol. Its IUPAC name is N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid.

Molecular Properties

Compound NameN-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid
PubChem CID163196024
Molecular FormulaC78H109BrN20O22S
Molecular Weight1790.82 g/mol
Exact Mass1788.69
IUPAC NameN-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid
SMILES[H]/N=C(\O)CCC1/C(O)=N\C(Cc2ccccc2)/C(O)=N\C(C(C)O)C(=O)N(C/C(O)=N/[H])CC(=O)N(C)CC(=O)OC(C)C(/N=C(\O)C(CS(=O)(=O)O)/N=C(\O)C(CCCN/C(N)=N/[H])/N=C(\O)C(Cc2c[nH]c3ccccc23)/N=C(\O)C(/N=C(\O)C(/N=C(\O)C2CCCN2C(=O)C(Cc2ccc(Br)cc2)/N=C(\O)C(C)/N=C/O)C(C)C)C(C)C)C(=O)N1C
InChIInChI=1S/C78H109BrN20O22S/c1-40(2)62(93-74(114)63(41(3)4)92-72(112)57-22-16-30-99(57)75(115)54(90-66(106)42(5)86-39-100)32-46-23-25-48(79)26-24-46)73(113)89-53(33-47-34-85-50-20-14-13-19-49(47)50)68(108)87-51(21-15-29-84-78(82)83)67(107)91-55(38-122(118,119)120)70(110)95-65-44(7)121-61(105)37-96(8)60(104)36-98(35-59(81)103)77(117)64(43(6)101)94-69(109)52(31-45-17-11-10-12-18-45)88-71(111)56(27-28-58(80)102)97(9)76(65)116/h10-14,17-20,23-26,34,39-44,51-57,62-65,85,101H,15-16,21-22,27-33,35-38H2,1-9H3,(H2,80,102)(H2,81,103)(H,86,100)(H,87,108)(H,88,111)(H,89,113)(H,90,106)(H,91,107)(H,92,112)(H,93,114)(H,94,109)(H,95,110)(H4,82,83,84)(H,118,119,120)
InChIKeyGFIASASVBVIMRU-UHFFFAOYSA-N
XLogP5.60
TPSA673.89 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.82
LogP ≤ 55.60
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid with MolForge

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Related Compounds

(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[2-[(2S)-2-[N-[(2S,3S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[N-[(2S,3R)-1-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S)-1-[(2S,3R)-1,3-dihydroxy-1-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-iminopropan-2-yl]iminobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-oxoethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxypentan-2-yl]-2-[[(2S,3R)-2-[[(2S)-2-[[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2,6-diamino-1-hydroxyhexylidene]amino]-6,9,12,15,18-pentahydroxy-7,13-bis[(1R)-1-hydroxyethyl]-16-(2-hydroxy-2-iminoethyl)-10-methyl-1,2-dithia-5,8,11,14,17-pentazacycloicosa-5,8,11,14,17-pentaen-4-yl]-hydroxymethylidene]amino]-1-hydroxypropylidene]amino]-1,3-dihydroxybutylidene]amino]pentanediimidic acid
CID 126456229
2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid
CID 163196130
(3S)-4-[(2S)-6-amino-1-[(2S)-1-[2-[(2S)-1-[(2S,3R)-1,3-dihydroxy-1-iminobutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxyhexan-2-yl]imino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-4-hydroxybutanoic acid;2,2,2-trifluoroacetic acid
CID 172873511
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid
CID 175647805
2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 163196175
(4S)-4-[[[(2S,5S,11S,14S,17S,20S,23S)-14-(3-carbamimidamidopropyl)-20-(carboxymethyl)-3,6,9,12,15,18,21,26-octahydroxy-17-(2-hydroxy-2-iminoethyl)-5-[(4-hydroxyphenyl)methyl]-2-(2-methylpropyl)-11-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosa-3,6,9,12,15,18,21,26-octaen-23-yl]-hydroxymethylidene]amino]-5-[(3S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2R)-1-carboxy-2-hydroxypropyl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-5-hydroxypentanoic acid
CID 163191992
9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid
CID 175647801
(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid
CID 102057822
(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-6,9,12,15,18,21,24-heptahydroxy-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosa-5,8,11,14,17,20,23-heptaene-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyhexylidene]amino]-4-hydroxy-4-iminobutanoic acid
CID 172874844
(2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid
CID 25076062
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
CID 170915530
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[6-amino-1-[[6-amino-1-[2-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
CID 172873348

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid?
The IUPAC name of N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid (CID 163196024) is N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid.
What is the SMILES notation for N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid?
The canonical SMILES for N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid is [H]/N=C(\O)CCC1/C(O)=N\C(Cc2ccccc2)/C(O)=N\C(C(C)O)C(=O)N(C/C(O)=N/[H])CC(=O)N(C)CC(=O)OC(C)C(/N=C(\O)C(CS(=O)(=O)O)/N=C(\O)C(CCCN/C(N)=N/[H])/N=C(\O)C(Cc2c[nH]c3ccccc23)/N=C(\O)C(/N=C(\O)C(/N=C(\O)C2CCCN2C(=O)C(Cc2ccc(Br)cc2)/N=C(\O)C(C)/N=C/O)C(C)C)C(C)C)C(=O)N1C.
What is the InChIKey of N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid?
The InChIKey is GFIASASVBVIMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H109BrN20O22S/c1-40(2)62(93-74(114)63(41(3)4)92-72(112)57-22-16-30-99(57)75(115)54(90-66(106)42(5)86-39-100)32-46-23-25-48(79)26-24-46)73(113)89-53(33-47-34-85-50-20-14-13-19-49(47)50)68(108)87-51(21-15-29-84-78(82)83)67(107)91-55(38-122(118,119)120)70(110)95-65-44(7)121-61(105)37-96(8)60(104)36-98(35-59(81)103)77(117)64(43(6)101)94-69(109)52(31-45-17-11-10-12-18-45)88-71(111)56(27-28-58(80)102)97(9)76(65)116/h10-14,17-20,23-26,34,39-44,51-57,62-65,85,101H,15-16,21-22,27-33,35-38H2,1-9H3,(H2,80,102)(H2,81,103)(H,86,100)(H,87,108)(H,88,111)(H,89,113)(H,90,106)(H,91,107)(H,92,112)(H,93,114)(H,94,109)(H,95,110)(H4,82,83,84)(H,118,119,120).
What are the key properties of N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid?
N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid has a molecular weight of 1790.82 g/mol, XLogP of 5.60, 36 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid is sourced from PubChem (CID 163196024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).