General Information of the Compound
| Compound ID |
CP0920825
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| Compound Name |
(S)-1-((3S,6S,9S,12S,18S,24S)-1-((S)-1-((5S,8S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S)-41-((1H-imidazol-5-yl)methyl)-5-((4R,7S,10S,13S,16S,22R)-22-amino-16-(2-amino-2-oxoethyl)-7-((R)-1-hydroxyethyl)-10-(hydroxymethyl)-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamido)-32-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-35-(4-aminobutyl)-29,38,47-tribenzyl-26-(carboxymethyl)-17-(4-hydroxybenzyl)-14,20-bis((R)-1-hydroxyethyl)-44-((S)-1-hydroxyethyl)-8-isobutyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-2-thia-7,10,13,16,19,22,25,28,31,34,37,40,43,46-tetradecaazaoctatetracontane)pyrrolidin-2-yl)-3-(3-amino-3-oxopropyl)-12-sec-butyl-6-((R)-1-hydroxyethyl)-18-isopropyl-9,24-dimethyl-1,4,7,10,13,16,19,22-octaoxo-2,5,8,11,14,17,20,23-octaazapentacosane)pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C151H225N39O46S3
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| Molecular Weight |
3418.889
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C151H225N39O46S3/c1-17-75(8)118(143(227)162-67-114(204)182-117(74(6)7)142(226)161-64-112(202)164-77(10)149(233)190-51-30-39-107(190)151(235)236)184-124(208)76(9)165-144(228)120(79(12)193)185-130(214)92(45-47-109(155)199)169-141(225)106-38-29-50-189(106)150(234)103(58-85-35-25-20-26-36-85)179-147(231)122(81(14)195)187-138(222)99(59-87-63-158-71-163-87)175-132(216)96(55-83-31-21-18-22-32-83)173-127(211)90(37-27-28-49-152)167-135(219)101(61-111(157)201)176-133(217)97(56-84-33-23-19-24-34-84)174-136(220)102(62-116(206)207)177-128(212)91(44-46-108(154)198)170-146(230)121(80(13)194)186-137(221)98(57-86-40-42-88(197)43-41-86)178-145(229)119(78(11)192)183-115(205)66-160-126(210)94(53-72(2)3)171-129(213)93(48-52-237-16)168-140(224)105-70-239-238-69-89(153)125(209)159-65-113(203)166-100(60-110(156)200)134(218)172-95(54-73(4)5)131(215)180-104(68-191)139(223)188-123(82(15)196)148(232)181-105/h18-26,31-36,40-43,63,71-82,89-107,117-123,191-197H,17,27-30,37-39,44-62,64-70,152-153H2,1-16H3,(H2,154,198)(H2,155,199)(H2,156,200)(H2,157,201)(H,158,163)(H,159,209)(H,160,210)(H,161,226)(H,162,227)(H,164,202)(H,165,228)(H,166,203)(H,167,219)(H,168,224)(H,169,225)(H,170,230)(H,171,213)(H,172,218)(H,173,211)(H,174,220)(H,175,216)(H,176,217)(H,177,212)(H,178,229)(H,179,231)(H,180,215)(H,181,232)(H,182,204)(H,183,205)(H,184,208)(H,185,214)(H,186,221)(H,187,222)(H,188,223)(H,206,207)(H,235,236)/t75-,76-,77-,78+,79+,80+,81-,82+,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-,122-,123-/m0/s1
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| InChIKey |
LCQDOKHKNORMTQ-YJEHTDIQSA-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