C168H250N46O41S8 — CID 90488904
2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[27,57-bis(4-aminobutyl)-21-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54,74-bis(3-carbamimidamidopropyl)-13,51-bis(2-carboxyethyl)-45-(carboxymethyl)-39-(1-hydroxyethyl)-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-71-(2-methylpropyl)-7,33-bis(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 90488904) has the molecular formula C168H250N46O41S8 and a molecular weight of 3826.66 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[27,57-bis(4-aminobutyl)-21-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54,74-bis(3-carbamimidamidopropyl)-13,51-bis(2-carboxyethyl)-45-(carboxymethyl)-39-(1-hydroxyethyl)-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-71-(2-methylpropyl)-7,33-bis(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
| Compound Name | 2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[27,57-bis(4-aminobutyl)-21-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54,74-bis(3-carbamimidamidopropyl)-13,51-bis(2-carboxyethyl)-45-(carboxymethyl)-39-(1-hydroxyethyl)-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-71-(2-methylpropyl)-7,33-bis(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
|---|---|
| PubChem CID | 90488904 |
| Molecular Formula | C168H250N46O41S8 |
| Molecular Weight | 3826.66 g/mol |
| Exact Mass | 3823.67 |
| IUPAC Name | 2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[27,57-bis(4-aminobutyl)-21-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54,74-bis(3-carbamimidamidopropyl)-13,51-bis(2-carboxyethyl)-45-(carboxymethyl)-39-(1-hydroxyethyl)-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-71-(2-methylpropyl)-7,33-bis(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
| SMILES | [H]/N=C(/N)NCCCC1NC(=O)C2CSSCC3NC(=O)C(C(C)O)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CCSC)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)Cc4ccc(O)cc4)CSSCC(NC(=O)C(CSSCC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CC(C)C)NC1=O)NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC3=O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)N2 |
| InChI | InChI=1S/C168H250N46O41S8/c1-86(2)66-117-151(239)203-120(70-92-75-183-102-35-15-11-31-97(92)102)154(242)209-126(159(247)193-106(39-19-24-58-170)141(229)188-105(38-18-23-57-169)140(228)189-107(40-20-25-59-171)143(231)200-118(67-87(3)4)152(240)205-123(166(254)255)72-94-77-185-104-37-17-13-33-99(94)104)81-259-261-83-128-163(251)210-127-82-260-258-80-125(207-138(226)100(174)68-90-45-47-95(217)48-46-90)158(246)197-113(49-52-131(175)218)147(235)191-108(41-21-26-60-172)144(232)201-119(69-91-74-182-101-34-14-10-30-96(91)101)153(241)198-116(56-65-257-9)149(237)202-121(71-93-76-184-103-36-16-12-32-98(93)103)156(244)214-137(89(7)216)165(253)212-130(162(250)204-122(73-135(224)225)155(243)206-124(79-215)157(245)196-114(51-54-134(222)223)148(236)192-110(43-28-62-180-167(176)177)142(230)190-109(146(234)208-128)42-22-27-61-173)85-263-262-84-129(161(249)194-111(145(233)199-117)44-29-63-181-168(178)179)211-164(252)136(88(5)6)213-150(238)115(55-64-256-8)187-132(219)78-186-139(227)112(195-160(127)248)50-53-133(220)221/h10-17,30-37,45-48,74-77,86-89,100,105-130,136-137,182-185,215-217H,18-29,38-44,49-73,78-85,169-174H2,1-9H3,(H2,175,218)(H,186,227)(H,187,219)(H,188,229)(H,189,228)(H,190,230)(H,191,235)(H,192,236)(H,193,247)(H,194,249)(H,195,248)(H,196,245)(H,197,246)(H,198,241)(H,199,233)(H,200,231)(H,201,232)(H,202,237)(H,203,239)(H,204,250)(H,205,240)(H,206,243)(H,207,226)(H,208,234)(H,209,242)(H,210,251)(H,211,252)(H,212,253)(H,213,238)(H,214,244)(H,220,221)(H,222,223)(H,224,225)(H,254,255)(H4,176,177,180)(H4,178,179,181) |
| InChIKey | XOAUGYVLRSCGBG-UHFFFAOYSA-N |
| XLogP | -6.61 |
| TPSA | 1439.96 Ų |
| H-Bond Donors | 53 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 263 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3826.66 |
| LogP ≤ 5 | -6.61 |
| H-Bond Donors ≤ 5 | 53 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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