(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C126H204N42O39S6 — CID 127034998

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C126H204N42O39S6/c1-15-57(11)94-121(204)163-84-53-213-210-49-80-114(197)147-66(27-22-34-140-125(135)136)101(184)157-77(46-169)111(194)151-72(39-87(130)173)107(190)158-78(47-170)112(195)155-76(43-92(179)180)108(191)161-82(117(200)153-74(41-89(132)175)110(193)166-96(59(13)17-3)122(205)167-95(58(12)16-2)120(203)156-71(38-61-44-142-64-25-20-19-24-62(61)64)106(189)145-67(103(186)165-94)28-23-35-141-126(137)138)51-211-212-52-83(118(201)152-73(40-88(131)174)109(192)164-93(56(9)10)119(202)168-97(123(206)207)60(14)18-4)162-113(196)79(144-90(176)45-143-99(182)75(42-91(177)178)154-100(183)65(146-115(84)198)26-21-33-139-124(133)134)48-208-209-50-81(160-105(188)69(36-54(5)6)149-98(181)63(127)29-31-85(128)171)116(199)150-70(37-55(7)8)104(187)148-68(102(185)159-80)30-32-86(129)172/h19-20,24-25,44,54-60,63,65-84,93-97,142,169-170H,15-18,21-23,26-43,45-53,127H2,1-14H3,(H2,128,171)(H2,129,172)(H2,130,173)(H2,131,174)(H2,132,175)(H,143,182)(H,144,176)(H,145,189)(H,146,198)(H,147,197)(H,148,187)(H,149,181)(H,150,199)(H,151,194)(H,152,201)(H,153,200)(H,154,183)(H,155,195)(H,156,203)(H,157,184)(H,158,190)(H,159,185)(H,160,188)(H,161,191)(H,162,196)(H,163,204)(H,164,192)(H,165,186)(H,166,193)(H,167,205)(H,168,202)(H,177,178)(H,179,180)(H,206,207)(H4,133,134,139)(H4,135,136,140)(H4,137,138,141)/t57-,58-,59-,60-,63-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-,95-,96-,97-/m0/s1
InChIKeySOGZYONIOKPXSM-ZILZKIDPSA-N
MW3123.67 g/mol
LogP-14.64
Rot. Bonds56

About (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 127034998) has the molecular formula C126H204N42O39S6 and a molecular weight of 3123.67 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID127034998
Molecular FormulaC126H204N42O39S6
Molecular Weight3123.67 g/mol
Exact Mass3121.36
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C126H204N42O39S6/c1-15-57(11)94-121(204)163-84-53-213-210-49-80-114(197)147-66(27-22-34-140-125(135)136)101(184)157-77(46-169)111(194)151-72(39-87(130)173)107(190)158-78(47-170)112(195)155-76(43-92(179)180)108(191)161-82(117(200)153-74(41-89(132)175)110(193)166-96(59(13)17-3)122(205)167-95(58(12)16-2)120(203)156-71(38-61-44-142-64-25-20-19-24-62(61)64)106(189)145-67(103(186)165-94)28-23-35-141-126(137)138)51-211-212-52-83(118(201)152-73(40-88(131)174)109(192)164-93(56(9)10)119(202)168-97(123(206)207)60(14)18-4)162-113(196)79(144-90(176)45-143-99(182)75(42-91(177)178)154-100(183)65(146-115(84)198)26-21-33-139-124(133)134)48-208-209-50-81(160-105(188)69(36-54(5)6)149-98(181)63(127)29-31-85(128)171)116(199)150-70(37-55(7)8)104(187)148-68(102(185)159-80)30-32-86(129)172/h19-20,24-25,44,54-60,63,65-84,93-97,142,169-170H,15-18,21-23,26-43,45-53,127H2,1-14H3,(H2,128,171)(H2,129,172)(H2,130,173)(H2,131,174)(H2,132,175)(H,143,182)(H,144,176)(H,145,189)(H,146,198)(H,147,197)(H,148,187)(H,149,181)(H,150,199)(H,151,194)(H,152,201)(H,153,200)(H,154,183)(H,155,195)(H,156,203)(H,157,184)(H,158,190)(H,159,185)(H,160,188)(H,161,191)(H,162,196)(H,163,204)(H,164,192)(H,165,186)(H,166,193)(H,167,205)(H,168,202)(H,177,178)(H,179,180)(H,206,207)(H4,133,134,139)(H4,135,136,140)(H4,137,138,141)/t57-,58-,59-,60-,63-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-,95-,96-,97-/m0/s1
InChIKeySOGZYONIOKPXSM-ZILZKIDPSA-N
XLogP-14.64
TPSA1351.92 Ų
H-Bond Donors47
H-Bond Acceptors46
Rotatable Bonds56
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003123.67
LogP ≤ 5-14.64
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1046

Analyze (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

3-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-65-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-27,57-bis(4-aminobutyl)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54,74-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-51-methyl-7,71-bis(2-methylpropyl)-33-(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontan-13-yl]propanoic acid
CID 172873110
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 118730541
2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[27,57-bis(4-aminobutyl)-21-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54,74-bis(3-carbamimidamidopropyl)-13,51-bis(2-carboxyethyl)-45-(carboxymethyl)-39-(1-hydroxyethyl)-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-71-(2-methylpropyl)-7,33-bis(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 90488904
(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 118730535
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80,89-tris(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 118734477
2-[(4R,7S,10R,13S,19S,22R,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 91933225
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(10S,16S,22S,28S,37S,49S)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-19-(3-amino-3-oxopropyl)-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171361226
(2R,3R)-2-[[(4R,7S,10R,13R,19S,22R,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 91933224
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-27,57-bis(4-aminobutyl)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54-(3-carbamimidamidopropyl)-13,51,74-tris(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-7-[(4-hydroxyphenyl)methyl]-30,36,68-tris(1H-indol-3-ylmethyl)-71-(2-methylpropyl)-33-(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 118708682
(2S)-1-[(2S)-2-[[2-[[(1R,2aS,4S,8aS,11aS,13S,14aS,16S,17aR,19S,20aS,22S,26aS,28R,29aS,31S,32aS,34R,35aS,38aS,39R,41aS,42S,44aS,45S,47aS,48S,50aS,51R,54S,56aS,57S,59aS,60S,62aS,63S,65aS,66S,69S,72S,75S,81S,87S,90R,99S)-20a,26a,57,72-tetrakis(4-aminobutyl)-34-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-31,75,81-tris(2-amino-2-oxoethyl)-87-(3-amino-3-oxopropyl)-8a,38a,56a,59a,69-pentabenzyl-19,65a-bis[(2S)-butan-2-yl]-13,47a,48-tris(3-carbamimidamidopropyl)-45,54,60-tris(2-carboxyethyl)-35a-(carboxymethyl)-63-(hydroxymethyl)-42,66,99-tris[(4-hydroxyphenyl)methyl]-44a-(1H-indol-3-ylmethyl)-32a,41a,62a-trimethyl-11a,28-bis(2-methylpropyl)-1a,3,7a,9,10a,12,13a,15,16a,18,19a,21,22a,25a,27,28a,30,31a,33,34a,37a,40a,41,43a,44,46a,47,49a,50,53,55a,56,58a,59,61a,62,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-14a,16,29a-tri(propan-2-yl)-36,37,69a,70a,73a,74a-hexathia-a,2,6a,8,9a,11,12a,14,15a,17,18a,20,21a,24a,26,27a,29,30a,32,33a,36a,39a,40,42a,43,45a,46,48a,49,52,54a,55,57a,58,60a,61,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-pentacontazaheptacyclo[88.77.4.451,117.04,8.022,26.0102,106.0150,154]pentaheptacontahectane-39-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 137091151
3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid
CID 166632830
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(4R,10S,16S,22S,28S,34S,40S,52R)-52-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-34-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 177499788

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 127034998) is (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is SOGZYONIOKPXSM-ZILZKIDPSA-N. The full InChI is InChI=1S/C126H204N42O39S6/c1-15-57(11)94-121(204)163-84-53-213-210-49-80-114(197)147-66(27-22-34-140-125(135)136)101(184)157-77(46-169)111(194)151-72(39-87(130)173)107(190)158-78(47-170)112(195)155-76(43-92(179)180)108(191)161-82(117(200)153-74(41-89(132)175)110(193)166-96(59(13)17-3)122(205)167-95(58(12)16-2)120(203)156-71(38-61-44-142-64-25-20-19-24-62(61)64)106(189)145-67(103(186)165-94)28-23-35-141-126(137)138)51-211-212-52-83(118(201)152-73(40-88(131)174)109(192)164-93(56(9)10)119(202)168-97(123(206)207)60(14)18-4)162-113(196)79(144-90(176)45-143-99(182)75(42-91(177)178)154-100(183)65(146-115(84)198)26-21-33-139-124(133)134)48-208-209-50-81(160-105(188)69(36-54(5)6)149-98(181)63(127)29-31-85(128)171)116(199)150-70(37-55(7)8)104(187)148-68(102(185)159-80)30-32-86(129)172/h19-20,24-25,44,54-60,63,65-84,93-97,142,169-170H,15-18,21-23,26-43,45-53,127H2,1-14H3,(H2,128,171)(H2,129,172)(H2,130,173)(H2,131,174)(H2,132,175)(H,143,182)(H,144,176)(H,145,189)(H,146,198)(H,147,197)(H,148,187)(H,149,181)(H,150,199)(H,151,194)(H,152,201)(H,153,200)(H,154,183)(H,155,195)(H,156,203)(H,157,184)(H,158,190)(H,159,185)(H,160,188)(H,161,191)(H,162,196)(H,163,204)(H,164,192)(H,165,186)(H,166,193)(H,167,205)(H,168,202)(H,177,178)(H,179,180)(H,206,207)(H4,133,134,139)(H4,135,136,140)(H4,137,138,141)/t57-,58-,59-,60-,63-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-,95-,96-,97-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 3123.67 g/mol, XLogP of -14.64, 56 rotatable bonds, 47 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 127034998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).