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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen

C186H328N30O41 — CID 158168641

IUPAC5-[[(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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen
SMILESCCCCCCCCCC(=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]([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]([NH3+])C(=O)N[C@H](CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)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/C39H58N8O9.C39H60N6O9.C38H59N5O8.C37H57N5O8.C33H52N6O7.21H2/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;1-2-3-4-5-9-24(34)21-36-16-14-26(35)29(40)19-22(18-23-20-38-27-11-7-6-10-25(23)27)32(44)37-17-15-28(33(45)46)39-30(41)12-8-13-31(42)43;;;;;;;;;;;;;;;;;;;;;/h8,11-12,15-16,24,28-30,42H,4-7,9-10,13-14,17-23,40-41H2,1-3H3,(H,43,52)(H,44,48)(H,45,51)(H,49,50)(H,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);6-7,10-11,20,22,24,26,28,36,38H,2-5,8-9,12-19,21,34-35H2,1H3,(H,37,44)(H,39,41)(H,42,43)(H,45,46);21*1H/t24-,28-,29+,30+;27-,30-,32+;27-,31-,33+;26-,29-,31+;22-,24-,26-,28+;;;;;;;;;;;;;;;;;;;;;/m00000...................../s1/i;;;;;2*1+1;;;;;;;;;;;;;;;;;;;
InChIKeyFXDXDZPKTUBUOV-AGSBTILYSA-N
MW3642.85 g/mol
LogP-0.34
Rot. Bonds140

About 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen

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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen (PubChem CID 158168641) has the molecular formula C186H328N30O41 and a molecular weight of 3642.85 g/mol. Its IUPAC name is 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen.

Molecular Properties

Compound Name5-[[(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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen
PubChem CID158168641
Molecular FormulaC186H328N30O41
Molecular Weight3642.85 g/mol
Exact Mass3640.46
IUPAC Name5-[[(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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen
SMILESCCCCCCCCCC(=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]([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]([NH3+])C(=O)N[C@H](CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)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/C39H58N8O9.C39H60N6O9.C38H59N5O8.C37H57N5O8.C33H52N6O7.21H2/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;1-2-3-4-5-9-24(34)21-36-16-14-26(35)29(40)19-22(18-23-20-38-27-11-7-6-10-25(23)27)32(44)37-17-15-28(33(45)46)39-30(41)12-8-13-31(42)43;;;;;;;;;;;;;;;;;;;;;/h8,11-12,15-16,24,28-30,42H,4-7,9-10,13-14,17-23,40-41H2,1-3H3,(H,43,52)(H,44,48)(H,45,51)(H,49,50)(H,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);6-7,10-11,20,22,24,26,28,36,38H,2-5,8-9,12-19,21,34-35H2,1H3,(H,37,44)(H,39,41)(H,42,43)(H,45,46);21*1H/t24-,28-,29+,30+;27-,30-,32+;27-,31-,33+;26-,29-,31+;22-,24-,26-,28+;;;;;;;;;;;;;;;;;;;;;/m00000...................../s1/i;;;;;2*1+1;;;;;;;;;;;;;;;;;;;
InChIKeyFXDXDZPKTUBUOV-AGSBTILYSA-N
XLogP-0.34
TPSA1255.13 Ų
H-Bond Donors28
H-Bond Acceptors42
Rotatable Bonds140
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003642.85
LogP ≤ 5-0.34
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1042

Analyze 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen with MolForge

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Related Compounds

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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
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CID 16184487
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CID 58286416
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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-[[(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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen?
The IUPAC name of 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen (CID 158168641) is 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen.
What is the SMILES notation for 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen?
The canonical SMILES for 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen is 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]([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]([NH3+])C(=O)N[C@H](CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)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-[[(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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen?
The InChIKey is FXDXDZPKTUBUOV-AGSBTILYSA-N. The full InChI is InChI=1S/C39H58N8O9.C39H60N6O9.C38H59N5O8.C37H57N5O8.C33H52N6O7.21H2/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;1-2-3-4-5-9-24(34)21-36-16-14-26(35)29(40)19-22(18-23-20-38-27-11-7-6-10-25(23)27)32(44)37-17-15-28(33(45)46)39-30(41)12-8-13-31(42)43;;;;;;;;;;;;;;;;;;;;;/h8,11-12,15-16,24,28-30,42H,4-7,9-10,13-14,17-23,40-41H2,1-3H3,(H,43,52)(H,44,48)(H,45,51)(H,49,50)(H,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);6-7,10-11,20,22,24,26,28,36,38H,2-5,8-9,12-19,21,34-35H2,1H3,(H,37,44)(H,39,41)(H,42,43)(H,45,46);21*1H/t24-,28-,29+,30+;27-,30-,32+;27-,31-,33+;26-,29-,31+;22-,24-,26-,28+;;;;;;;;;;;;;;;;;;;;;/m00000...................../s1/i;;;;;2*1+1;;;;;;;;;;;;;;;;;;;.
What are the key properties of 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen?
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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen has a molecular weight of 3642.85 g/mol, XLogP of -0.34, 140 rotatable bonds, 28 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[[(2R)-2-[[(2S)-2-azaniumyl-4-[[(2S)-2-azaniumyloctyl]azaniumyl]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxylatopropyl]amino]-5-oxopentanoate;5-[[(1R)-3-[[(2S,5S)-5-azaniumyl-7-[[(2S)-2-azaniumyloctyl]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;molecular hydrogen is sourced from PubChem (CID 158168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).