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Prialt

C102H172N36O32S7 — CID 102505334

💊View drug profile → ziconotide

Data last refreshed: (MolForge compound catalog, from PubChem)

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 Prialt

Prialt (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 NamePrialt
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 Prialt 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
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

Frequently Asked Questions

What is the IUPAC name of Prialt?
The IUPAC name of Prialt (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 Prialt?
The canonical SMILES for Prialt 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 Prialt?
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 Prialt?
Prialt 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 Prialt is sourced from PubChem (CID 102505334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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