5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen

C185H326N30O41 — CID 158158548

IUPAC5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen
SMILESC.CCCCCCCCCC(=O)CCC[NH2+]CC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCCCC[C@H]([NH3+])C[NH2+]CC[C@H](N)C(=O)N[C@H](C/C=[n+]1/c(=O)c2cccc3c(N(C)C)ccc(c1=O)c32)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCC[C@H]([NH3+])C[NH2+]CC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].NC(=O)CCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].[H][2H].[H][2H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C39H56N8O9.C39H60N6O9.C38H59N5O8.C37H57N5O8.C31H48N6O7.CH4.21H2/c1-4-5-6-7-10-24(40)23-42-20-17-28(41)35(51)45-29(36(52)43-21-18-30(39(55)56)44-32(48)13-9-14-33(49)50)19-22-47-37(53)26-12-8-11-25-31(46(2)3)16-15-27(34(25)26)38(47)54;40-30(15-11-12-22-42-35(48)18-8-6-4-2-1-3-5-7-17-34(41)47)33(46)25-27(24-28-26-44-31-16-10-9-14-29(28)31)38(52)43-23-21-32(39(53)54)45-36(49)19-13-20-37(50)51;1-2-3-4-5-6-7-8-13-29(44)14-12-21-40-22-19-31(39)34(45)25-27(24-28-26-42-32-16-10-9-15-30(28)32)37(49)41-23-20-33(38(50)51)43-35(46)17-11-18-36(47)48;1-2-3-4-5-6-7-8-17-33(44)39-21-12-11-15-29(38)32(43)24-26(23-27-25-41-30-16-10-9-14-28(27)30)36(48)40-22-20-31(37(49)50)42-34(45)18-13-19-35(46)47;1-2-3-7-22(32)19-34-14-12-24(33)27(38)17-20(16-21-18-36-25-9-5-4-8-23(21)25)30(42)35-15-13-26(31(43)44)37-28(39)10-6-11-29(40)41;;;;;;;;;;;;;;;;;;;;;;/h8,11-12,15-16,22,24,28-30,42H,4-7,9-10,13-14,17-21,23,40-41H2,1-3H3,(H4-,43,44,45,48,49,50,51,52,55,56);9-10,14,16,26-27,30,32,44H,1-8,11-13,15,17-25,40H2,(H2,41,47)(H,42,48)(H,43,52)(H,45,49)(H,50,51)(H,53,54);9-10,15-16,26-27,31,33,40,42H,2-8,11-14,17-25,39H2,1H3,(H,41,49)(H,43,46)(H,47,48)(H,50,51);9-10,14,16,25-26,29,31,41H,2-8,11-13,15,17-24,38H2,1H3,(H,39,44)(H,40,48)(H,42,45)(H,46,47)(H,49,50);4-5,8-9,18,20,22,24,26,34,36H,2-3,6-7,10-17,19,32-33H2,1H3,(H,35,42)(H,37,39)(H,40,41)(H,43,44);1H4;21*1H/b47-22-;;;;;;;;;;;;;;;;;;;;;;;;;;/t24-,28-,29+,30+;27-,30-,32+;27-,31-,33+;26-,29-,31+;20-,22-,24-,26+;;;;;;;;;;;;;;;;;;;;;;/m00000....................../s1/i;;;;;;2*1+1;;;;;;;;;;;;;;;;;;;
InChIKeyFVZIENAYGKPXQW-CYILCILWSA-N
MW3628.82 g/mol
LogP-1.04
Rot. Bonds137

About 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen

5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen (PubChem CID 158158548) has the molecular formula C185H326N30O41 and a molecular weight of 3628.82 g/mol. Its IUPAC name is 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen.

Molecular Properties

Compound Name5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen
PubChem CID158158548
Molecular FormulaC185H326N30O41
Molecular Weight3628.82 g/mol
Exact Mass3626.45
IUPAC Name5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen
SMILESC.CCCCCCCCCC(=O)CCC[NH2+]CC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCCCC[C@H]([NH3+])C[NH2+]CC[C@H](N)C(=O)N[C@H](C/C=[n+]1/c(=O)c2cccc3c(N(C)C)ccc(c1=O)c32)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCC[C@H]([NH3+])C[NH2+]CC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].NC(=O)CCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].[H][2H].[H][2H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C39H56N8O9.C39H60N6O9.C38H59N5O8.C37H57N5O8.C31H48N6O7.CH4.21H2/c1-4-5-6-7-10-24(40)23-42-20-17-28(41)35(51)45-29(36(52)43-21-18-30(39(55)56)44-32(48)13-9-14-33(49)50)19-22-47-37(53)26-12-8-11-25-31(46(2)3)16-15-27(34(25)26)38(47)54;40-30(15-11-12-22-42-35(48)18-8-6-4-2-1-3-5-7-17-34(41)47)33(46)25-27(24-28-26-44-31-16-10-9-14-29(28)31)38(52)43-23-21-32(39(53)54)45-36(49)19-13-20-37(50)51;1-2-3-4-5-6-7-8-13-29(44)14-12-21-40-22-19-31(39)34(45)25-27(24-28-26-42-32-16-10-9-15-30(28)32)37(49)41-23-20-33(38(50)51)43-35(46)17-11-18-36(47)48;1-2-3-4-5-6-7-8-17-33(44)39-21-12-11-15-29(38)32(43)24-26(23-27-25-41-30-16-10-9-14-28(27)30)36(48)40-22-20-31(37(49)50)42-34(45)18-13-19-35(46)47;1-2-3-7-22(32)19-34-14-12-24(33)27(38)17-20(16-21-18-36-25-9-5-4-8-23(21)25)30(42)35-15-13-26(31(43)44)37-28(39)10-6-11-29(40)41;;;;;;;;;;;;;;;;;;;;;;/h8,11-12,15-16,22,24,28-30,42H,4-7,9-10,13-14,17-21,23,40-41H2,1-3H3,(H4-,43,44,45,48,49,50,51,52,55,56);9-10,14,16,26-27,30,32,44H,1-8,11-13,15,17-25,40H2,(H2,41,47)(H,42,48)(H,43,52)(H,45,49)(H,50,51)(H,53,54);9-10,15-16,26-27,31,33,40,42H,2-8,11-14,17-25,39H2,1H3,(H,41,49)(H,43,46)(H,47,48)(H,50,51);9-10,14,16,25-26,29,31,41H,2-8,11-13,15,17-24,38H2,1H3,(H,39,44)(H,40,48)(H,42,45)(H,46,47)(H,49,50);4-5,8-9,18,20,22,24,26,34,36H,2-3,6-7,10-17,19,32-33H2,1H3,(H,35,42)(H,37,39)(H,40,41)(H,43,44);1H4;21*1H/b47-22-;;;;;;;;;;;;;;;;;;;;;;;;;;/t24-,28-,29+,30+;27-,30-,32+;27-,31-,33+;26-,29-,31+;20-,22-,24-,26+;;;;;;;;;;;;;;;;;;;;;;/m00000....................../s1/i;;;;;;2*1+1;;;;;;;;;;;;;;;;;;;
InChIKeyFVZIENAYGKPXQW-CYILCILWSA-N
XLogP-1.04
TPSA1256.17 Ų
H-Bond Donors28
H-Bond Acceptors43
Rotatable Bonds137
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003628.82
LogP ≤ 5-1.04
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1043

Analyze 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen with MolForge

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Related Compounds

2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[(2-naphthalen-2-ylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid
CID 168280167
(2R)-2-[[4-[[3,5-bis[[1-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-7-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]benzoyl]amino]-7-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145949033
NH2-Trp-Glu-Asp-Trp-Val-Gly-Trp-Ile-Gly-Asn-Ile-Pro-COOH
CID 16131747
(2R)-2-[[4-[[3,5-bis[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]benzoyl]amino]-7-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129903472
tetrakis((2S)-2-(1,3-dioxobenzo[e]isoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid);bis(rhodium)
CID 139247393
Einecs 299-154-1
CID 44144838
2-[[3-[[3,5-bis[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]phenyl]methyl]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16184487
(2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
CID 58286416
(2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
CID 58286443
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide
CID 87971569
1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 88478390
1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1H-indol-4-ylmethylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88912747

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen?
The IUPAC name of 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen (CID 158158548) is 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen.
What is the SMILES notation for 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen?
The canonical SMILES for 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen is C.CCCCCCCCCC(=O)CCC[NH2+]CC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCCCC[C@H]([NH3+])C[NH2+]CC[C@H](N)C(=O)N[C@H](C/C=[n+]1/c(=O)c2cccc3c(N(C)C)ccc(c1=O)c32)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].CCCC[C@H]([NH3+])C[NH2+]CC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].NC(=O)CCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)[O-])C(=O)[O-].[H][2H].[H][2H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen?
The InChIKey is FVZIENAYGKPXQW-CYILCILWSA-N. The full InChI is InChI=1S/C39H56N8O9.C39H60N6O9.C38H59N5O8.C37H57N5O8.C31H48N6O7.CH4.21H2/c1-4-5-6-7-10-24(40)23-42-20-17-28(41)35(51)45-29(36(52)43-21-18-30(39(55)56)44-32(48)13-9-14-33(49)50)19-22-47-37(53)26-12-8-11-25-31(46(2)3)16-15-27(34(25)26)38(47)54;40-30(15-11-12-22-42-35(48)18-8-6-4-2-1-3-5-7-17-34(41)47)33(46)25-27(24-28-26-44-31-16-10-9-14-29(28)31)38(52)43-23-21-32(39(53)54)45-36(49)19-13-20-37(50)51;1-2-3-4-5-6-7-8-13-29(44)14-12-21-40-22-19-31(39)34(45)25-27(24-28-26-42-32-16-10-9-15-30(28)32)37(49)41-23-20-33(38(50)51)43-35(46)17-11-18-36(47)48;1-2-3-4-5-6-7-8-17-33(44)39-21-12-11-15-29(38)32(43)24-26(23-27-25-41-30-16-10-9-14-28(27)30)36(48)40-22-20-31(37(49)50)42-34(45)18-13-19-35(46)47;1-2-3-7-22(32)19-34-14-12-24(33)27(38)17-20(16-21-18-36-25-9-5-4-8-23(21)25)30(42)35-15-13-26(31(43)44)37-28(39)10-6-11-29(40)41;;;;;;;;;;;;;;;;;;;;;;/h8,11-12,15-16,22,24,28-30,42H,4-7,9-10,13-14,17-21,23,40-41H2,1-3H3,(H4-,43,44,45,48,49,50,51,52,55,56);9-10,14,16,26-27,30,32,44H,1-8,11-13,15,17-25,40H2,(H2,41,47)(H,42,48)(H,43,52)(H,45,49)(H,50,51)(H,53,54);9-10,15-16,26-27,31,33,40,42H,2-8,11-14,17-25,39H2,1H3,(H,41,49)(H,43,46)(H,47,48)(H,50,51);9-10,14,16,25-26,29,31,41H,2-8,11-13,15,17-24,38H2,1H3,(H,39,44)(H,40,48)(H,42,45)(H,46,47)(H,49,50);4-5,8-9,18,20,22,24,26,34,36H,2-3,6-7,10-17,19,32-33H2,1H3,(H,35,42)(H,37,39)(H,40,41)(H,43,44);1H4;21*1H/b47-22-;;;;;;;;;;;;;;;;;;;;;;;;;;/t24-,28-,29+,30+;27-,30-,32+;27-,31-,33+;26-,29-,31+;20-,22-,24-,26+;;;;;;;;;;;;;;;;;;;;;;/m00000....................../s1/i;;;;;;2*1+1;;;;;;;;;;;;;;;;;;;.
What are the key properties of 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen?
5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen has a molecular weight of 3628.82 g/mol, XLogP of -1.04, 137 rotatable bonds, 28 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-3-[[(2R)-2-[[(2S)-2-amino-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-ium-2-ylidene]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-9-[(12-amino-12-oxododecanoyl)amino]-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumylhexyl]azaniumyl]-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-2-(1H-indol-3-ylmethyl)-4-oxo-7-(4-oxotridecylazaniumyl)heptanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;deuterium monohydride;methane;molecular hydrogen is sourced from PubChem (CID 158158548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).