(2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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

C117H157N37O23 — CID 122181482

IUPAC(2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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](CCCN/C(N)=N/[H])NC(=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](c3ccccc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](CCC(=O)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)NC1=O
InChIInChI=1S/C117H157N37O23/c1-63-93(157)138-64(2)94(158)151-88-60-135-95(159)73-55-74(57-75(56-73)97(161)153-92(70-26-7-4-8-27-70)110(174)150-87(58-76-59-129-62-137-76)106(170)145-82(41-42-91(155)156)111(175)154-49-16-14-36-90(154)109(173)149-86(54-67-38-40-69-25-10-12-29-72(69)51-67)104(168)143-77(98(162)139-63)31-17-44-130-113(119)120)96(160)136-61-89(107(171)146-83(112(176)177)30-13-15-43-118)152-102(166)81(35-21-48-134-117(127)128)142-100(164)79(33-19-46-132-115(123)124)140-99(163)78(32-18-45-131-114(121)122)141-101(165)80(34-20-47-133-116(125)126)144-103(167)85(53-66-37-39-68-24-9-11-28-71(68)50-66)147-105(169)84(148-108(88)172)52-65-22-5-3-6-23-65/h3-12,22-29,37-40,50-51,55-57,59,62-64,77-90,92H,13-21,30-36,41-49,52-54,58,60-61,118H2,1-2H3,(H,129,137)(H,135,159)(H,136,160)(H,138,157)(H,139,162)(H,140,163)(H,141,165)(H,142,164)(H,143,168)(H,144,167)(H,145,170)(H,146,171)(H,147,169)(H,148,172)(H,149,173)(H,150,174)(H,151,158)(H,152,166)(H,153,161)(H,155,156)(H,176,177)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t63-,64+,77-,78-,79-,80-,81-,82+,83-,84-,85-,86-,87-,88-,89-,90+,92-/m0/s1
InChIKeyZMOGRMJYBOQLME-BOVVXSKLSA-N
MW2449.78 g/mol
LogP-5.27
Rot. Bonds39

About (2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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 122181482) has the molecular formula C117H157N37O23 and a molecular weight of 2449.78 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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 CID122181482
Molecular FormulaC117H157N37O23
Molecular Weight2449.78 g/mol
Exact Mass2448.23
IUPAC Name(2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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](CCCN/C(N)=N/[H])NC(=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](c3ccccc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](CCC(=O)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)NC1=O
InChIInChI=1S/C117H157N37O23/c1-63-93(157)138-64(2)94(158)151-88-60-135-95(159)73-55-74(57-75(56-73)97(161)153-92(70-26-7-4-8-27-70)110(174)150-87(58-76-59-129-62-137-76)106(170)145-82(41-42-91(155)156)111(175)154-49-16-14-36-90(154)109(173)149-86(54-67-38-40-69-25-10-12-29-72(69)51-67)104(168)143-77(98(162)139-63)31-17-44-130-113(119)120)96(160)136-61-89(107(171)146-83(112(176)177)30-13-15-43-118)152-102(166)81(35-21-48-134-117(127)128)142-100(164)79(33-19-46-132-115(123)124)140-99(163)78(32-18-45-131-114(121)122)141-101(165)80(34-20-47-133-116(125)126)144-103(167)85(53-66-37-39-68-24-9-11-28-71(68)50-66)147-105(169)84(148-108(88)172)52-65-22-5-3-6-23-65/h3-12,22-29,37-40,50-51,55-57,59,62-64,77-90,92H,13-21,30-36,41-49,52-54,58,60-61,118H2,1-2H3,(H,129,137)(H,135,159)(H,136,160)(H,138,157)(H,139,162)(H,140,163)(H,141,165)(H,142,164)(H,143,168)(H,144,167)(H,145,170)(H,146,171)(H,147,169)(H,148,172)(H,149,173)(H,150,174)(H,151,158)(H,152,166)(H,153,161)(H,155,156)(H,176,177)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t63-,64+,77-,78-,79-,80-,81-,82+,83-,84-,85-,86-,87-,88-,89-,90+,92-/m0/s1
InChIKeyZMOGRMJYBOQLME-BOVVXSKLSA-N
XLogP-5.27
TPSA982.91 Ų
H-Bond Donors37
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002449.78
LogP ≤ 5-5.27
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1028

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'}

Analyze (2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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 122181482) is (2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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](CCCN/C(N)=N/[H])NC(=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](c3ccccc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](CCC(=O)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)NC1=O.
What is the InChIKey of (2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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 ZMOGRMJYBOQLME-BOVVXSKLSA-N. The full InChI is InChI=1S/C117H157N37O23/c1-63-93(157)138-64(2)94(158)151-88-60-135-95(159)73-55-74(57-75(56-73)97(161)153-92(70-26-7-4-8-27-70)110(174)150-87(58-76-59-129-62-137-76)106(170)145-82(41-42-91(155)156)111(175)154-49-16-14-36-90(154)109(173)149-86(54-67-38-40-69-25-10-12-29-72(69)51-67)104(168)143-77(98(162)139-63)31-17-44-130-113(119)120)96(160)136-61-89(107(171)146-83(112(176)177)30-13-15-43-118)152-102(166)81(35-21-48-134-117(127)128)142-100(164)79(33-19-46-132-115(123)124)140-99(163)78(32-18-45-131-114(121)122)141-101(165)80(34-20-47-133-116(125)126)144-103(167)85(53-66-37-39-68-24-9-11-28-71(68)50-66)147-105(169)84(148-108(88)172)52-65-22-5-3-6-23-65/h3-12,22-29,37-40,50-51,55-57,59,62-64,77-90,92H,13-21,30-36,41-49,52-54,58,60-61,118H2,1-2H3,(H,129,137)(H,135,159)(H,136,160)(H,138,157)(H,139,162)(H,140,163)(H,141,165)(H,142,164)(H,143,168)(H,144,167)(H,145,170)(H,146,171)(H,147,169)(H,148,172)(H,149,173)(H,150,174)(H,151,158)(H,152,166)(H,153,161)(H,155,156)(H,176,177)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t63-,64+,77-,78-,79-,80-,81-,82+,83-,84-,85-,86-,87-,88-,89-,90+,92-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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 2449.78 g/mol, XLogP of -5.27, 39 rotatable bonds, 37 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(6S,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)-12-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-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-6-phenyl-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 122181482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).