General Information of the Compound
| Compound ID |
CP0950571
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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-((R)-1-hydroxyethyl)-31,34,43-tris(hydroxymethyl)-25-isobutyl-37-isopropyl-10,13,52-trimethyl-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 |
C148H224N40O44
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| Molecular Weight |
3267.656
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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](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)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(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/C148H224N40O44/c1-17-76(10)119(146(231)167-81(15)126(211)176-104(60-86-63-158-91-36-25-24-35-89(86)91)136(221)178-100(56-73(4)5)137(222)185-117(74(6)7)144(229)174-93(37-26-28-52-149)128(213)160-66-111(196)168-92(121(153)206)39-30-54-157-148(154)155)187-138(223)103(58-84-33-22-19-23-34-84)179-133(218)98(47-51-115(202)203)173-132(217)94(38-27-29-53-150)170-124(209)79(13)164-122(207)78(12)166-131(216)97(44-48-109(152)194)169-112(197)67-161-130(215)96(46-50-114(200)201)172-134(219)99(55-72(2)3)177-135(220)101(59-85-40-42-88(193)43-41-85)180-141(226)106(68-189)182-143(228)108(70-191)183-145(230)118(75(8)9)186-140(225)105(62-116(204)205)181-142(227)107(69-190)184-147(232)120(82(16)192)188-139(224)102(57-83-31-20-18-21-32-83)175-123(208)77(11)163-110(195)65-159-129(214)95(45-49-113(198)199)171-125(210)80(14)165-127(212)90(151)61-87-64-156-71-162-87/h18-25,31-36,40-43,63-64,71-82,90,92-108,117-120,158,189-193H,17,26-30,37-39,44-62,65-70,149-151H2,1-16H3,(H2,152,194)(H2,153,206)(H,156,162)(H,159,214)(H,160,213)(H,161,215)(H,163,195)(H,164,207)(H,165,212)(H,166,216)(H,167,231)(H,168,196)(H,169,197)(H,170,209)(H,171,210)(H,172,219)(H,173,217)(H,174,229)(H,175,208)(H,176,211)(H,177,220)(H,178,221)(H,179,218)(H,180,226)(H,181,227)(H,182,228)(H,183,230)(H,184,232)(H,185,222)(H,186,225)(H,187,223)(H,188,224)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H4,154,155,157)/t76-,77-,78-,79-,80-,81-,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-/m0/s1
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| InChIKey |
BOHGAMFJXLBMRS-YOBLAHPSSA-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