87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid

C149H218F3N43O39S6 — CID 163325330

About 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid

87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 163325330) has the molecular formula C149H218F3N43O39S6 and a molecular weight of 3485.04 g/mol. Its IUPAC name is 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 163325330
• Molecular Formula: C149H218F3N43O39S6
• Molecular Weight: 3485.04 g/mol
• Exact Mass: 3482.47
• IUPAC Name: 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(/N)NCCCC1NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C2CSSCC3NC(=O)C(Cc4ccccc4)NC(=O)C(C)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(C(C)CC)NC(=O)C(CSSCC(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(N)CSSCC(C(=O)O)NC3=O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(C(C)CC)C(=O)N3CCCC3C(=O)NC(C)C(=O)N2)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCN/C(N)=N/[H])NC1=O
• InChI: InChI=1S/C147H217N43O37S6.C2HF3O2/c1-13-73(6)114-139(222)168-76(9)118(201)163-63-110(196)170-96(48-50-113(199)200)127(210)172-92(31-22-52-159-145(152)153)125(208)171-93(32-23-53-160-146(154)155)126(209)178-98(58-81-35-41-85(192)42-36-81)123(206)165-65-112(198)186-117(79(12)191)141(224)184-106-70-232-229-67-103-134(217)173-94(33-24-54-161-147(156)157)128(211)189-116(75(8)15-3)142(225)190-55-25-34-108(190)138(221)167-78(11)120(203)181-105(136(219)187-114)69-231-230-68-104(135(218)185-107(143(226)227)71-233-228-66-89(148)121(204)176-100(133(216)182-103)59-82-37-43-86(193)44-38-82)183-132(215)99(57-80-26-17-16-18-27-80)175-119(202)77(10)166-129(212)102(61-84-62-162-90-29-20-19-28-88(84)90)179-130(213)97(56-72(4)5)177-124(207)91(30-21-51-158-144(150)151)169-111(197)64-164-122(205)95(47-49-109(149)195)174-131(214)101(60-83-39-45-87(194)46-40-83)180-140(223)115(74(7)14-2)188-137(106)220;3-2(4,5)1(6)7/h16-20,26-29,35-46,62,72-79,89,91-108,114-117,162,191-194H,13-15,21-25,30-34,47-61,63-71,148H2,1-12H3,(H2,149,195)(H,163,201)(H,164,205)(H,165,206)(H,166,212)(H,167,221)(H,168,222)(H,169,197)(H,170,196)(H,171,208)(H,172,210)(H,173,217)(H,174,214)(H,175,202)(H,176,204)(H,177,207)(H,178,209)(H,179,213)(H,180,223)(H,181,203)(H,182,216)(H,183,215)(H,184,224)(H,185,218)(H,186,198)(H,187,219)(H,188,220)(H,189,211)(H,199,200)(H,226,227)(H4,150,151,158)(H4,152,153,159)(H4,154,155,160)(H4,156,157,161);(H,6,7)
• InChIKey: PLDZPWOITNALOZ-UHFFFAOYSA-N
• XLogP: -8.19
• TPSA: 1331.33 Ų
• H-Bond Donors: 49
• H-Bond Acceptors: 47
• Rotatable Bonds: 42
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3485.04
LogP ≤ 5	-8.19
H-Bond Donors ≤ 5	49
H-Bond Acceptors ≤ 10	47

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'}

Frequently Asked Questions

What is the IUPAC name of 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid (CID 163325330) is 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(/N)NCCCC1NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C2CSSCC3NC(=O)C(Cc4ccccc4)NC(=O)C(C)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(C(C)CC)NC(=O)C(CSSCC(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(N)CSSCC(C(=O)O)NC3=O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(C(C)CC)C(=O)N3CCCC3C(=O)NC(C)C(=O)N2)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCN/C(N)=N/[H])NC1=O.

What is the InChIKey of 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PLDZPWOITNALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C147H217N43O37S6.C2HF3O2/c1-13-73(6)114-139(222)168-76(9)118(201)163-63-110(196)170-96(48-50-113(199)200)127(210)172-92(31-22-52-159-145(152)153)125(208)171-93(32-23-53-160-146(154)155)126(209)178-98(58-81-35-41-85(192)42-36-81)123(206)165-65-112(198)186-117(79(12)191)141(224)184-106-70-232-229-67-103-134(217)173-94(33-24-54-161-147(156)157)128(211)189-116(75(8)15-3)142(225)190-55-25-34-108(190)138(221)167-78(11)120(203)181-105(136(219)187-114)69-231-230-68-104(135(218)185-107(143(226)227)71-233-228-66-89(148)121(204)176-100(133(216)182-103)59-82-37-43-86(193)44-38-82)183-132(215)99(57-80-26-17-16-18-27-80)175-119(202)77(10)166-129(212)102(61-84-62-162-90-29-20-19-28-88(84)90)179-130(213)97(56-72(4)5)177-124(207)91(30-21-51-158-144(150)151)169-111(197)64-164-122(205)95(47-49-109(149)195)174-131(214)101(60-83-39-45-87(194)46-40-83)180-140(223)115(74(7)14-2)188-137(106)220;3-2(4,5)1(6)7/h16-20,26-29,35-46,62,72-79,89,91-108,114-117,162,191-194H,13-15,21-25,30-34,47-61,63-71,148H2,1-12H3,(H2,149,195)(H,163,201)(H,164,205)(H,165,206)(H,166,212)(H,167,221)(H,168,222)(H,169,197)(H,170,196)(H,171,208)(H,172,210)(H,173,217)(H,174,214)(H,175,202)(H,176,204)(H,177,207)(H,178,209)(H,179,213)(H,180,223)(H,181,203)(H,182,216)(H,183,215)(H,184,224)(H,185,218)(H,186,198)(H,187,219)(H,188,220)(H,189,211)(H,199,200)(H,226,227)(H4,150,151,158)(H4,152,153,159)(H4,154,155,160)(H4,156,157,161);(H,6,7).

What are the key properties of 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid?

87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 3485.04 g/mol, XLogP of -8.19, 42 rotatable bonds, 49 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163325330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).