(2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C134H215N47O41S6 — CID 171347798

About (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 171347798) has the molecular formula C134H215N47O41S6 and a molecular weight of 3332.88 g/mol. Its IUPAC name is (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 171347798
• Molecular Formula: C134H215N47O41S6
• Molecular Weight: 3332.88 g/mol
• Exact Mass: 3330.45
• IUPAC Name: (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CN)CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
• InChI: InChI=1S/C134H215N47O41S6/c1-9-65(5)103-127(218)171-79(45-64(3)4)116(207)165-73(25-14-16-38-135)110(201)163-74(26-15-17-39-136)113(204)175-88-59-224-226-61-90-123(214)162-72(27-18-40-148-131(140)141)107(198)152-53-99(190)159-82(48-95(139)186)108(199)153-54-98(189)158-80(47-70-32-34-71(184)35-33-70)117(208)174-87(109(200)154-55-100(191)160-86(57-183)130(221)222)58-223-228-63-92(178-120(211)84(50-102(194)195)170-121(212)85(56-182)172-119(210)83(49-101(192)193)169-112(203)76(29-20-42-150-133(144)145)164-111(202)75(167-122(88)213)28-19-41-149-132(142)143)129(220)181-44-22-31-93(181)126(217)155-52-97(188)157-68(8)106(197)173-91(125(216)180-104(66(6)10-2)128(219)177-90)62-227-225-60-89(176-114(205)78(36-37-94(138)185)161-105(196)67(7)156-96(187)51-137)124(215)168-81(46-69-23-12-11-13-24-69)118(209)166-77(115(206)179-103)30-21-43-151-134(146)147/h11-13,23-24,32-35,64-68,72-93,103-104,182-184H,9-10,14-22,25-31,36-63,135-137H2,1-8H3,(H2,138,185)(H2,139,186)(H,152,198)(H,153,199)(H,154,200)(H,155,217)(H,156,187)(H,157,188)(H,158,189)(H,159,190)(H,160,191)(H,161,196)(H,162,214)(H,163,201)(H,164,202)(H,165,207)(H,166,209)(H,167,213)(H,168,215)(H,169,203)(H,170,212)(H,171,218)(H,172,210)(H,173,197)(H,174,208)(H,175,204)(H,176,205)(H,177,219)(H,178,211)(H,179,206)(H,180,216)(H,192,193)(H,194,195)(H,221,222)(H4,140,141,148)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t65-,66-,67-,68-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,103-,104-/m0/s1
• InChIKey: YYHJXFOWMOHOKS-FWVRORIGSA-N
• XLogP: -18.45
• TPSA: 1448.64 Ų
• H-Bond Donors: 52
• H-Bond Acceptors: 51
• Rotatable Bonds: 56
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3332.88
LogP ≤ 5	-18.45
H-Bond Donors ≤ 5	52
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 171347798) is (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CN)CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2.

What is the InChIKey of (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is YYHJXFOWMOHOKS-FWVRORIGSA-N. The full InChI is InChI=1S/C134H215N47O41S6/c1-9-65(5)103-127(218)171-79(45-64(3)4)116(207)165-73(25-14-16-38-135)110(201)163-74(26-15-17-39-136)113(204)175-88-59-224-226-61-90-123(214)162-72(27-18-40-148-131(140)141)107(198)152-53-99(190)159-82(48-95(139)186)108(199)153-54-98(189)158-80(47-70-32-34-71(184)35-33-70)117(208)174-87(109(200)154-55-100(191)160-86(57-183)130(221)222)58-223-228-63-92(178-120(211)84(50-102(194)195)170-121(212)85(56-182)172-119(210)83(49-101(192)193)169-112(203)76(29-20-42-150-133(144)145)164-111(202)75(167-122(88)213)28-19-41-149-132(142)143)129(220)181-44-22-31-93(181)126(217)155-52-97(188)157-68(8)106(197)173-91(125(216)180-104(66(6)10-2)128(219)177-90)62-227-225-60-89(176-114(205)78(36-37-94(138)185)161-105(196)67(7)156-96(187)51-137)124(215)168-81(46-69-23-12-11-13-24-69)118(209)166-77(115(206)179-103)30-21-43-151-134(146)147/h11-13,23-24,32-35,64-68,72-93,103-104,182-184H,9-10,14-22,25-31,36-63,135-137H2,1-8H3,(H2,138,185)(H2,139,186)(H,152,198)(H,153,199)(H,154,200)(H,155,217)(H,156,187)(H,157,188)(H,158,189)(H,159,190)(H,160,191)(H,161,196)(H,162,214)(H,163,201)(H,164,202)(H,165,207)(H,166,209)(H,167,213)(H,168,215)(H,169,203)(H,170,212)(H,171,218)(H,172,210)(H,173,197)(H,174,208)(H,175,204)(H,176,205)(H,177,219)(H,178,211)(H,179,206)(H,180,216)(H,192,193)(H,194,195)(H,221,222)(H4,140,141,148)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t65-,66-,67-,68-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,103-,104-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 3332.88 g/mol, XLogP of -18.45, 56 rotatable bonds, 52 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 171347798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).