2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid

C121H193N43O38S6 — CID 46882324

About 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid

2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid (PubChem CID 46882324) has the molecular formula C121H193N43O38S6 and a molecular weight of 3050.54 g/mol. Its IUPAC name is 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid
• PubChem CID: 46882324
• Molecular Formula: C121H193N43O38S6
• Molecular Weight: 3050.54 g/mol
• Exact Mass: 3048.28
• IUPAC Name: 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid
• SMILES: [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)N4)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[C@H](CCCN/C(N)=N/[H])C(=O)N2
• InChI: InChI=1S/C121H193N43O38S6/c1-8-57(5)92-114(199)154-68(38-56(3)4)104(189)147-63(29-30-83(123)168)94(179)62(18-12-32-133-118(125)126)96(181)157-76-51-204-205-52-77-110(195)148-64(20-13-33-134-119(127)128)97(182)137-44-87(172)144-70(40-84(124)169)98(183)138-45-86(171)143-69(39-60-25-27-61(167)28-26-60)105(190)158-75-50-203-208-55-80(160-107(192)72(42-91(177)178)153-108(193)74(49-166)155-106(191)71(41-90(175)176)152-102(187)67(22-15-35-136-121(131)132)149-101(186)66(150-109(76)194)21-14-34-135-120(129)130)117(202)163-36-16-23-81(163)112(197)141-43-85(170)142-59(7)95(180)156-78(111(196)162-93(58(6)9-2)115(200)159-77)53-206-207-54-79(146-89(174)47-139-99(184)73(48-165)145-88(173)46-140-100(75)185)116(201)164-37-17-24-82(164)113(198)151-65(103(188)161-92)19-10-11-31-122/h25-28,56-59,62-82,92-93,165-167H,8-24,29-55,122H2,1-7H3,(H2,123,168)(H2,124,169)(H,137,182)(H,138,183)(H,139,184)(H,140,185)(H,141,197)(H,142,170)(H,143,171)(H,144,172)(H,145,173)(H,146,174)(H,147,189)(H,148,195)(H,149,186)(H,150,194)(H,151,198)(H,152,187)(H,153,193)(H,154,199)(H,155,191)(H,156,180)(H,157,181)(H,158,190)(H,159,200)(H,160,192)(H,161,188)(H,162,196)(H,175,176)(H,177,178)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t57-,58-,59-,62+,63+,64+,65-,66-,67+,68-,69-,70+,71-,72-,73-,74-,75+,76+,77+,78-,79+,80+,81-,82-,92-,93-/m1/s1
• InChIKey: MJQHXVMFRAQLJL-FGBFDBEHSA-N
• XLogP: -17.52
• TPSA: 1309.38 Ų
• H-Bond Donors: 46
• H-Bond Acceptors: 47
• Rotatable Bonds: 39
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3050.54
LogP ≤ 5	-17.52
H-Bond Donors ≤ 5	46
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid?

The IUPAC name of 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid (CID 46882324) is 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid.

What is the SMILES notation for 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid?

The canonical SMILES for 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid is [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)N4)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[C@H](CCCN/C(N)=N/[H])C(=O)N2.

What is the InChIKey of 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid?

The InChIKey is MJQHXVMFRAQLJL-FGBFDBEHSA-N. The full InChI is InChI=1S/C121H193N43O38S6/c1-8-57(5)92-114(199)154-68(38-56(3)4)104(189)147-63(29-30-83(123)168)94(179)62(18-12-32-133-118(125)126)96(181)157-76-51-204-205-52-77-110(195)148-64(20-13-33-134-119(127)128)97(182)137-44-87(172)144-70(40-84(124)169)98(183)138-45-86(171)143-69(39-60-25-27-61(167)28-26-60)105(190)158-75-50-203-208-55-80(160-107(192)72(42-91(177)178)153-108(193)74(49-166)155-106(191)71(41-90(175)176)152-102(187)67(22-15-35-136-121(131)132)149-101(186)66(150-109(76)194)21-14-34-135-120(129)130)117(202)163-36-16-23-81(163)112(197)141-43-85(170)142-59(7)95(180)156-78(111(196)162-93(58(6)9-2)115(200)159-77)53-206-207-54-79(146-89(174)47-139-99(184)73(48-165)145-88(173)46-140-100(75)185)116(201)164-37-17-24-82(164)113(198)151-65(103(188)161-92)19-10-11-31-122/h25-28,56-59,62-82,92-93,165-167H,8-24,29-55,122H2,1-7H3,(H2,123,168)(H2,124,169)(H,137,182)(H,138,183)(H,139,184)(H,140,185)(H,141,197)(H,142,170)(H,143,171)(H,144,172)(H,145,173)(H,146,174)(H,147,189)(H,148,195)(H,149,186)(H,150,194)(H,151,198)(H,152,187)(H,153,193)(H,154,199)(H,155,191)(H,156,180)(H,157,181)(H,158,190)(H,159,200)(H,160,192)(H,161,188)(H,162,196)(H,175,176)(H,177,178)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t57-,58-,59-,62+,63+,64+,65-,66-,67+,68-,69-,70+,71-,72-,73-,74-,75+,76+,77+,78-,79+,80+,81-,82-,92-,93-/m1/s1.

What are the key properties of 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid?

2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid has a molecular weight of 3050.54 g/mol, XLogP of -17.52, 39 rotatable bonds, 46 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid is sourced from PubChem (CID 46882324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).