(2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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

C126H165N35O22 — CID 122181526

About (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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 122181526) has the molecular formula C126H165N35O22 and a molecular weight of 2521.93 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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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: 122181526
• Molecular Formula: C126H165N35O22
• Molecular Weight: 2521.93 g/mol
• Exact Mass: 2520.29
• IUPAC Name: (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)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](Cc3ccccc3)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])NC1=O
• InChI: InChI=1S/C126H165N35O22/c1-71-102(163)152-92(60-73-28-7-3-8-29-73)115(176)159-99-70-144-104(165)84-66-83(67-85(68-84)105(166)153-93(61-74-30-9-4-10-31-74)113(174)154-95(63-76-34-13-6-14-35-76)116(177)160-101(72(2)162)120(181)161-57-22-20-46-100(161)119(180)157-97(65-78-48-50-80-37-16-18-39-82(80)59-78)112(173)149-86(106(167)145-71)41-23-52-138-122(128)129)103(164)143-69-98(117(178)151-91(121(182)183)40-19-21-51-127)158-110(171)90(45-27-56-142-126(136)137)148-108(169)88(43-25-54-140-124(132)133)146-107(168)87(42-24-53-139-123(130)131)147-109(170)89(44-26-55-141-125(134)135)150-111(172)96(64-77-47-49-79-36-15-17-38-81(79)58-77)155-114(175)94(156-118(99)179)62-75-32-11-5-12-33-75/h3-18,28-39,47-50,58-59,66-68,71-72,86-101,162H,19-27,40-46,51-57,60-65,69-70,127H2,1-2H3,(H,143,164)(H,144,165)(H,145,167)(H,146,168)(H,147,170)(H,148,169)(H,149,173)(H,150,172)(H,151,178)(H,152,163)(H,153,166)(H,154,174)(H,155,175)(H,156,179)(H,157,180)(H,158,171)(H,159,176)(H,160,177)(H,182,183)(H4,128,129,138)(H4,130,131,139)(H4,132,133,140)(H4,134,135,141)(H4,136,137,142)/t71-,72-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
• InChIKey: VKOAOJCHCMPGJZ-UAJNATBTSA-N
• XLogP: -3.38
• TPSA: 937.16 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2521.93
LogP ≤ 5	-3.38
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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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 122181526) is (2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)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](Cc3ccccc3)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])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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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 VKOAOJCHCMPGJZ-UAJNATBTSA-N. The full InChI is InChI=1S/C126H165N35O22/c1-71-102(163)152-92(60-73-28-7-3-8-29-73)115(176)159-99-70-144-104(165)84-66-83(67-85(68-84)105(166)153-93(61-74-30-9-4-10-31-74)113(174)154-95(63-76-34-13-6-14-35-76)116(177)160-101(72(2)162)120(181)161-57-22-20-46-100(161)119(180)157-97(65-78-48-50-80-37-16-18-39-82(80)59-78)112(173)149-86(106(167)145-71)41-23-52-138-122(128)129)103(164)143-69-98(117(178)151-91(121(182)183)40-19-21-51-127)158-110(171)90(45-27-56-142-126(136)137)148-108(169)88(43-25-54-140-124(132)133)146-107(168)87(42-24-53-139-123(130)131)147-109(170)89(44-26-55-141-125(134)135)150-111(172)96(64-77-47-49-79-36-15-17-38-81(79)58-77)155-114(175)94(156-118(99)179)62-75-32-11-5-12-33-75/h3-18,28-39,47-50,58-59,66-68,71-72,86-101,162H,19-27,40-46,51-57,60-65,69-70,127H2,1-2H3,(H,143,164)(H,144,165)(H,145,167)(H,146,168)(H,147,170)(H,148,169)(H,149,173)(H,150,172)(H,151,178)(H,152,163)(H,153,166)(H,154,174)(H,155,175)(H,156,179)(H,157,180)(H,158,171)(H,159,176)(H,160,177)(H,182,183)(H4,128,129,138)(H4,130,131,139)(H4,132,133,140)(H4,134,135,141)(H4,136,137,142)/t71-,72-,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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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 2521.93 g/mol, XLogP of -3.38, 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)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-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 122181526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).