(2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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

C126H164FN35O22 — CID 122181541

About (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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 122181541) has the molecular formula C126H164FN35O22 and a molecular weight of 2539.92 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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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: 122181541
• Molecular Formula: C126H164FN35O22
• Molecular Weight: 2539.92 g/mol
• Exact Mass: 2538.28
• IUPAC Name: (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)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](CCCCN)C(=O)O)CNC3=O
• InChI: InChI=1S/C126H164FN35O22/c1-70-102(164)153-92(59-72-25-6-3-7-26-72)115(177)160-98-68-144-103(165)82-65-83(67-84(66-82)105(167)154-93(60-73-27-8-4-9-28-73)114(176)157-95(62-75-44-48-85(127)49-45-75)116(178)161-101(71(2)163)120(182)162-56-19-17-41-100(162)119(181)158-97(64-77-43-47-79-32-13-15-34-81(79)58-77)113(175)148-86(106(168)146-70)36-20-51-139-122(129)130)104(166)145-69-99(118(180)152-91(121(183)184)35-16-18-50-128)159-110(172)90(40-24-55-143-126(137)138)147-107(169)87(37-21-52-140-123(131)132)149-111(173)94(61-74-29-10-5-11-30-74)155-108(170)88(38-22-53-141-124(133)134)150-112(174)96(63-76-42-46-78-31-12-14-33-80(78)57-76)156-109(171)89(151-117(98)179)39-23-54-142-125(135)136/h3-15,25-34,42-49,57-58,65-67,70-71,86-101,163H,16-24,35-41,50-56,59-64,68-69,128H2,1-2H3,(H,144,165)(H,145,166)(H,146,168)(H,147,169)(H,148,175)(H,149,173)(H,150,174)(H,151,179)(H,152,180)(H,153,164)(H,154,167)(H,155,170)(H,156,171)(H,157,176)(H,158,181)(H,159,172)(H,160,177)(H,161,178)(H,183,184)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t70-,71-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
• InChIKey: HRXQNOOTOONYPH-NRDAEIMWSA-N
• XLogP: -3.24
• TPSA: 937.16 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2539.92
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	27

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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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 122181541) is (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)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](CCCCN)C(=O)O)CNC3=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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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 HRXQNOOTOONYPH-NRDAEIMWSA-N. The full InChI is InChI=1S/C126H164FN35O22/c1-70-102(164)153-92(59-72-25-6-3-7-26-72)115(177)160-98-68-144-103(165)82-65-83(67-84(66-82)105(167)154-93(60-73-27-8-4-9-28-73)114(176)157-95(62-75-44-48-85(127)49-45-75)116(178)161-101(71(2)163)120(182)162-56-19-17-41-100(162)119(181)158-97(64-77-43-47-79-32-13-15-34-81(79)58-77)113(175)148-86(106(168)146-70)36-20-51-139-122(129)130)104(166)145-69-99(118(180)152-91(121(183)184)35-16-18-50-128)159-110(172)90(40-24-55-143-126(137)138)147-107(169)87(37-21-52-140-123(131)132)149-111(173)94(61-74-29-10-5-11-30-74)155-108(170)88(38-22-53-141-124(133)134)150-112(174)96(63-76-42-46-78-31-12-14-33-80(78)57-76)156-109(171)89(151-117(98)179)39-23-54-142-125(135)136/h3-15,25-34,42-49,57-58,65-67,70-71,86-101,163H,16-24,35-41,50-56,59-64,68-69,128H2,1-2H3,(H,144,165)(H,145,166)(H,146,168)(H,147,169)(H,148,175)(H,149,173)(H,150,174)(H,151,179)(H,152,180)(H,153,164)(H,154,167)(H,155,170)(H,156,171)(H,157,176)(H,158,181)(H,159,172)(H,160,177)(H,161,178)(H,183,184)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t70-,71-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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 2539.92 g/mol, XLogP of -3.24, 40 rotatable bonds, 36 hydrogen bond donors, and 27 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)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-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 122181541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).