(2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid

C121H159FN36O22 — CID 122181533

About (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid (PubChem CID 122181533) has the molecular formula C121H159FN36O22 and a molecular weight of 2488.83 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid
• PubChem CID: 122181533
• Molecular Formula: C121H159FN36O22
• Molecular Weight: 2488.83 g/mol
• Exact Mass: 2487.24
• IUPAC Name: (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid
• SMILES: [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc(C#N)cc3)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H]([C@H](C)O)C(=O)N3CCCC[C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)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])NC1=O
• InChI: InChI=1S/C121H159FN36O22/c1-65-97(160)142-66(2)98(161)155-93-63-140-99(162)78-59-79(61-80(60-78)101(164)150-88(55-69-33-35-71(62-124)36-34-69)109(172)151-90(56-70-39-43-81(122)44-40-70)111(174)157-96(67(3)159)115(178)158-51-14-12-32-95(158)114(177)154-92(58-73-38-42-75-23-8-10-25-77(75)53-73)108(171)147-82(102(165)143-65)27-15-46-135-117(125)126)100(163)141-64-94(112(175)149-87(116(179)180)26-11-13-45-123)156-106(169)86(31-19-50-139-121(133)134)146-104(167)84(29-17-48-137-119(129)130)144-103(166)83(28-16-47-136-118(127)128)145-105(168)85(30-18-49-138-120(131)132)148-107(170)91(57-72-37-41-74-22-7-9-24-76(74)52-72)152-110(173)89(153-113(93)176)54-68-20-5-4-6-21-68/h4-10,20-25,33-44,52-53,59-61,65-67,82-96,159H,11-19,26-32,45-51,54-58,63-64,123H2,1-3H3,(H,140,162)(H,141,163)(H,142,160)(H,143,165)(H,144,166)(H,145,168)(H,146,167)(H,147,171)(H,148,170)(H,149,175)(H,150,164)(H,151,172)(H,152,173)(H,153,176)(H,154,177)(H,155,161)(H,156,169)(H,157,174)(H,179,180)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)/t65-,66+,67-,82-,83-,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,94-,95+,96+/m0/s1
• InChIKey: SKVYXNGMBXCYQD-QSNVILBMSA-N
• XLogP: -4.59
• TPSA: 960.95 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2488.83
LogP ≤ 5	-4.59
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid (CID 122181533) is (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid is [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc(C#N)cc3)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H]([C@H](C)O)C(=O)N3CCCC[C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)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])NC1=O.

What is the InChIKey of (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid?

The InChIKey is SKVYXNGMBXCYQD-QSNVILBMSA-N. The full InChI is InChI=1S/C121H159FN36O22/c1-65-97(160)142-66(2)98(161)155-93-63-140-99(162)78-59-79(61-80(60-78)101(164)150-88(55-69-33-35-71(62-124)36-34-69)109(172)151-90(56-70-39-43-81(122)44-40-70)111(174)157-96(67(3)159)115(178)158-51-14-12-32-95(158)114(177)154-92(58-73-38-42-75-23-8-10-25-77(75)53-73)108(171)147-82(102(165)143-65)27-15-46-135-117(125)126)100(163)141-64-94(112(175)149-87(116(179)180)26-11-13-45-123)156-106(169)86(31-19-50-139-121(133)134)146-104(167)84(29-17-48-137-119(129)130)144-103(166)83(28-16-47-136-118(127)128)145-105(168)85(30-18-49-138-120(131)132)148-107(170)91(57-72-37-41-74-22-7-9-24-76(74)52-72)152-110(173)89(153-113(93)176)54-68-20-5-4-6-21-68/h4-10,20-25,33-44,52-53,59-61,65-67,82-96,159H,11-19,26-32,45-51,54-58,63-64,123H2,1-3H3,(H,140,162)(H,141,163)(H,142,160)(H,143,165)(H,144,166)(H,145,168)(H,146,167)(H,147,171)(H,148,170)(H,149,175)(H,150,164)(H,151,172)(H,152,173)(H,153,176)(H,154,177)(H,155,161)(H,156,169)(H,157,174)(H,179,180)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)/t65-,66+,67-,82-,83-,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,94-,95+,96+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid has a molecular weight of 2488.83 g/mol, XLogP of -4.59, 38 rotatable bonds, 36 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 122181533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).