General Information of the Compound
| Compound ID |
CP0964273
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| Compound Name |
(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,58S)-4-(((6S,12S,15S,18S,21S,24S,27S,30S)-21-((1H-indol-3-yl)methyl)-1-amino-12-(4-aminobutyl)-27-((S)-sec-butyl)-6-carbamoyl-1-imino-18-isobutyl-15-isopropyl-24-methyl-8,11,14,17,20,23,26,29-octaoxo-31-phenyl-2,7,10,13,16,19,22,25,28-nonaazahentriacontan-30-yl)carbamoyl)-58-((S)-2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)propanamido)-16-(3-amino-3-oxopropyl)-7-(4-aminobutyl)-49-benzyl-22-(2-carboxyethyl)-40-(carboxymethyl)-28-(4-hydroxybenzyl)-46,52-bis((R)-1-hydroxyethyl)-31-(hydroxymethyl)-25-isobutyl-37-isopropyl-10,13,34,43-tetramethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazahenhexacontanedioic acid
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| Structure |
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| Formula |
C149H226N40O43
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| Molecular Weight |
3265.684
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
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| InChI |
InChI=1S/C149H226N40O43/c1-19-76(10)119(146(230)168-80(14)126(210)177-106(62-88-65-159-93-38-27-26-37-91(88)93)138(222)180-102(58-73(4)5)139(223)187-118(75(8)9)145(229)176-95(39-28-30-54-150)130(214)160-67-110(195)170-94(122(154)206)41-32-56-158-149(155)156)188-140(224)104(59-85-33-22-20-23-34-85)181-135(219)100(49-53-115(202)203)175-134(218)96(40-29-31-55-151)172-124(208)78(12)164-123(207)77(11)166-133(217)99(46-50-109(153)194)171-111(196)68-161-132(216)98(48-52-114(200)201)174-136(220)101(57-72(2)3)179-137(221)103(61-87-42-44-90(193)45-43-87)182-143(227)108(70-190)184-128(212)82(16)167-144(228)117(74(6)7)186-142(226)107(64-116(204)205)178-127(211)81(15)169-147(231)121(84(18)192)189-141(225)105(60-86-35-24-21-25-36-86)183-148(232)120(83(17)191)185-112(197)69-162-131(215)97(47-51-113(198)199)173-125(209)79(13)165-129(213)92(152)63-89-66-157-71-163-89/h20-27,33-38,42-45,65-66,71-84,92,94-108,117-121,159,190-193H,19,28-32,39-41,46-64,67-70,150-152H2,1-18H3,(H2,153,194)(H2,154,206)(H,157,163)(H,160,214)(H,161,216)(H,162,215)(H,164,207)(H,165,213)(H,166,217)(H,167,228)(H,168,230)(H,169,231)(H,170,195)(H,171,196)(H,172,208)(H,173,209)(H,174,220)(H,175,218)(H,176,229)(H,177,210)(H,178,211)(H,179,221)(H,180,222)(H,181,219)(H,182,227)(H,183,232)(H,184,212)(H,185,197)(H,186,226)(H,187,223)(H,188,224)(H,189,225)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H4,155,156,158)/t76-,77-,78-,79-,80-,81-,82-,83+,84+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
HQXUWZBNZLHNRK-DMYQYOQPSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound