2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid

C102H172N36O32S7 — CID 102505334

💊View drug profile → ziconotide
IUPAC2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid
SMILES[H]/N=C(\O)[C@@H]1CSSC[C@@H]2/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](Cc3ccc(O)cc3)/N=C(/O)[C@H](CCSC)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(/O)[C@H](CO)/N=C(\O)[C@@H]3CSSC[C@H](/N=C(/O)[C@H](CO)/N=C(/O)C/N=C(/O)[C@H]([C@@H](C)O)/N=C(/O)[C@H](CSSC[C@H](N)/C(O)=N\[C@@H](CCCCN)/C(O)=N\C/C(O)=N\[C@@H](CCCCN)/C(O)=N\C/C(O)=N\[C@@H](C)/C(O)=N\[C@@H](CCCCN)/C(O)=N\3)N=C2O)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CO)/C(O)=N/C/C(O)=N\[C@@H](CCCCN)/C(O)=N/1
InChIInChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1
InChIKeyBPKIMPVREBSLAJ-QTBYCLKRSA-N
MW2639.19 g/mol
LogP5.00
Rot. Bonds38

About 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid

2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid (PubChem CID 102505334) has the molecular formula C102H172N36O32S7 and a molecular weight of 2639.19 g/mol. Its IUPAC name is 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid
PubChem CID102505334
Molecular FormulaC102H172N36O32S7
Molecular Weight2639.19 g/mol
Exact Mass2637.10
IUPAC Name2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid
SMILES[H]/N=C(\O)[C@@H]1CSSC[C@@H]2/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](Cc3ccc(O)cc3)/N=C(/O)[C@H](CCSC)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(/O)[C@H](CO)/N=C(\O)[C@@H]3CSSC[C@H](/N=C(/O)[C@H](CO)/N=C(/O)C/N=C(/O)[C@H]([C@@H](C)O)/N=C(/O)[C@H](CSSC[C@H](N)/C(O)=N\[C@@H](CCCCN)/C(O)=N\C/C(O)=N\[C@@H](CCCCN)/C(O)=N\C/C(O)=N\[C@@H](C)/C(O)=N\[C@@H](CCCCN)/C(O)=N\3)N=C2O)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CO)/C(O)=N/C/C(O)=N\[C@@H](CCCCN)/C(O)=N/1
InChIInChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1
InChIKeyBPKIMPVREBSLAJ-QTBYCLKRSA-N
XLogP5.00
TPSA1218.59 Ų
H-Bond Donors43
H-Bond Acceptors45
Rotatable Bonds38
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002639.19
LogP ≤ 55.00
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[[[(2S,5S,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-3-hydroxypropyl]disulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxyhexylidene]amino]-3,8,12,19-tetrahydroxy-2-[(1R)-1-hydroxyethyl]-1,4,9,13-tetrazacyclononadeca-3,8,12,19-tetraen-5-yl]-hydroxymethylidene]amino]-3-methylbutanoic acid
CID 132608720
CID 178271055
CID 178271055
2-[[[18-[[6-Amino-2-[[2-[[2-[[6-amino-2-[[2-amino-3-[[2-amino-3-[5-carbamimidamido-1-[5-carbamimidamido-1-[5-carbamimidamido-1-[5-carbamimidamido-1-[5-carbamimidamido-1-[5-carbamimidamido-1-(5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl)imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-3-hydroxypropyl]disulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxyhexylidene]amino]-3,8,12,19-tetrahydroxy-2-(1-hydroxyethyl)-1,4,9,13-tetrazacyclononadeca-3,8,12,19-tetraen-5-yl]-hydroxymethylidene]amino]-3-methylbutanoic acid
CID 168325391
C120H199N45O34S2
CID 145994600
C127H203N45O39S3
CID 101835734
PKA inhibitor fragment (6-22) amide TFA salt
CID 102216321
CID 163191665
CID 163191665
CID 163192140
CID 163192140
C215H358N72O66S
CID 56947107
C121H193N33O31S
CID 170852868
(3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid
CID 170853159
C129H204F3N45O41S3
CID 176446054

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid?
The IUPAC name of 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid (CID 102505334) is 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid?
The canonical SMILES for 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid is [H]/N=C(\O)[C@@H]1CSSC[C@@H]2/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](Cc3ccc(O)cc3)/N=C(/O)[C@H](CCSC)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(/O)[C@H](CO)/N=C(\O)[C@@H]3CSSC[C@H](/N=C(/O)[C@H](CO)/N=C(/O)C/N=C(/O)[C@H]([C@@H](C)O)/N=C(/O)[C@H](CSSC[C@H](N)/C(O)=N\[C@@H](CCCCN)/C(O)=N\C/C(O)=N\[C@@H](CCCCN)/C(O)=N\C/C(O)=N\[C@@H](C)/C(O)=N\[C@@H](CCCCN)/C(O)=N\3)N=C2O)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CO)/C(O)=N/C/C(O)=N\[C@@H](CCCCN)/C(O)=N/1.
What is the InChIKey of 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid?
The InChIKey is BPKIMPVREBSLAJ-QTBYCLKRSA-N. The full InChI is InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1.
What are the key properties of 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid?
2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid has a molecular weight of 2639.19 g/mol, XLogP of 5.00, 38 rotatable bonds, 43 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosahydroxy-16-(C-hydroxycarbonimidoyl)-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-(2-methylsulfanylethyl)-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctaconta-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55,58,61,69,72,75,78,84-tetracosaen-24-yl]acetic acid is sourced from PubChem (CID 102505334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).