(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C139H229N55O41S2 — CID 155564569

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
InChIInChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)117(221)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-112(216)82(26-16-48-164-136(151)152)179-123(227)94-62-236-237-63-95(189-119(223)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)67(6)171-126(230)100(140)69(8)198)124(228)180-84(28-18-50-166-138(155)156)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)118(222)183-90(57-99(206)207)121(225)178-81(25-15-47-163-135(149)150)111(215)175-79(23-13-45-161-133(145)146)109(213)174-80(24-14-46-162-134(147)148)110(214)176-83(27-17-49-165-137(153)154)113(217)182-87(120(224)190-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,221)(H,171,230)(H,172,203)(H,173,209)(H,174,213)(H,175,215)(H,176,214)(H,177,216)(H,178,225)(H,179,227)(H,180,228)(H,181,212)(H,182,217)(H,183,222)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,223)(H,190,224)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1
InChIKeyJHGVKJZRAQPJTO-JHKJEGEHSA-N
MW3390.84 g/mol
LogP-21.32
Rot. Bonds87

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 155564569) has the molecular formula C139H229N55O41S2 and a molecular weight of 3390.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID155564569
Molecular FormulaC139H229N55O41S2
Molecular Weight3390.84 g/mol
Exact Mass3388.70
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
InChIInChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)117(221)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-112(216)82(26-16-48-164-136(151)152)179-123(227)94-62-236-237-63-95(189-119(223)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)67(6)171-126(230)100(140)69(8)198)124(228)180-84(28-18-50-166-138(155)156)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)118(222)183-90(57-99(206)207)121(225)178-81(25-15-47-163-135(149)150)111(215)175-79(23-13-45-161-133(145)146)109(213)174-80(24-14-46-162-134(147)148)110(214)176-83(27-17-49-165-137(153)154)113(217)182-87(120(224)190-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,221)(H,171,230)(H,172,203)(H,173,209)(H,174,213)(H,175,215)(H,176,214)(H,177,216)(H,178,225)(H,179,227)(H,180,228)(H,181,212)(H,182,217)(H,183,222)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,223)(H,190,224)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1
InChIKeyJHGVKJZRAQPJTO-JHKJEGEHSA-N
XLogP-21.32
TPSA1633.77 Ų
H-Bond Donors65
H-Bond Acceptors50
Rotatable Bonds87
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003390.84
LogP ≤ 5-21.32
H-Bond Donors ≤ 565
H-Bond Acceptors ≤ 1050

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid
CID 91932069
(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]hexanoic acid
CID 134136499
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
CID 134154190
acetic acid;(2S)-2-[[2-[[(4R,13S,19S)-25-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-22-(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-7,19-bis(hydroxymethyl)-6,9,12,15,18,21,24-heptaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 155977622
2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S,38S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-11-benzyl-29-[(2S)-butan-2-yl]-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid
CID 175755234
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide
CID 90488843
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid
CID 91932068
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxo-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S,45S,48S,53R)-21,24,45-tris(2-amino-2-oxoethyl)-6-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-30-(3-carbamimidamidopropyl)-48-(hydroxymethyl)-12-(1H-imidazol-5-ylmethyl)-36-methyl-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-9,27-di(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]pentanoic acid
CID 166627162
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[(2S)-2-[[(7S,10S,13S)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide;2,2,2-trifluoroacetic acid
CID 163325293
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 177380361
20-[[(1S)-4-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-4-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-16-(2-amino-2-oxoethyl)-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 164614112
acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide
CID 171341126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 155564569) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is JHGVKJZRAQPJTO-JHKJEGEHSA-N. The full InChI is InChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)117(221)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-112(216)82(26-16-48-164-136(151)152)179-123(227)94-62-236-237-63-95(189-119(223)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)67(6)171-126(230)100(140)69(8)198)124(228)180-84(28-18-50-166-138(155)156)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)118(222)183-90(57-99(206)207)121(225)178-81(25-15-47-163-135(149)150)111(215)175-79(23-13-45-161-133(145)146)109(213)174-80(24-14-46-162-134(147)148)110(214)176-83(27-17-49-165-137(153)154)113(217)182-87(120(224)190-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,221)(H,171,230)(H,172,203)(H,173,209)(H,174,213)(H,175,215)(H,176,214)(H,177,216)(H,178,225)(H,179,227)(H,180,228)(H,181,212)(H,182,217)(H,183,222)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,223)(H,190,224)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 3390.84 g/mol, XLogP of -21.32, 87 rotatable bonds, 65 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6,20,23,26,29-pentakis(3-carbamimidamidopropyl)-32-(carboxymethyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 155564569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).