General Information of the Compound
| Compound ID |
CP0952061
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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)-31,34,43-triethyl-28-(4-hydroxybenzyl)-46-((R)-1-hydroxyethyl)-25-isobutyl-37,52-diisopropyl-10,13-dimethyl-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 |
C153H234N40O41
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| Molecular Weight |
3289.794
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| Canonical SMILES |
CC[C@H](NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)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(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](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)[C@@H](C)CC
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| InChI |
InChI=1S/C153H234N40O41/c1-21-81(15)124(151(233)171-85(19)130(212)182-111(67-90-70-163-98-43-32-31-42-93(90)98)143(225)184-107(63-77(7)8)144(226)190-123(80(13)14)150(232)181-100(44-33-35-59-154)132(214)164-72-114(197)172-99(126(158)208)46-37-61-162-153(159)160)192-145(227)109(64-87-38-27-25-28-39-87)186-140(222)105(54-58-119(204)205)180-139(221)101(45-34-36-60-155)177-128(210)83(17)168-127(209)82(16)170-138(220)104(51-55-113(157)196)173-115(198)73-165-134(216)103(53-57-118(202)203)179-141(223)106(62-76(5)6)183-142(224)108(66-89-47-49-92(195)50-48-89)185-136(218)95(22-2)174-135(217)96(23-3)175-149(231)122(79(11)12)191-147(229)112(69-120(206)207)187-137(219)97(24-4)176-152(234)125(86(20)194)193-146(228)110(65-88-40-29-26-30-41-88)188-148(230)121(78(9)10)189-116(199)74-166-133(215)102(52-56-117(200)201)178-129(211)84(18)169-131(213)94(156)68-91-71-161-75-167-91/h25-32,38-43,47-50,70-71,75-86,94-97,99-112,121-125,163,194-195H,21-24,33-37,44-46,51-69,72-74,154-156H2,1-20H3,(H2,157,196)(H2,158,208)(H,161,167)(H,164,214)(H,165,216)(H,166,215)(H,168,209)(H,169,213)(H,170,220)(H,171,233)(H,172,197)(H,173,198)(H,174,217)(H,175,231)(H,176,234)(H,177,210)(H,178,211)(H,179,223)(H,180,221)(H,181,232)(H,182,212)(H,183,224)(H,184,225)(H,185,218)(H,186,222)(H,187,219)(H,188,230)(H,189,199)(H,190,226)(H,191,229)(H,192,227)(H,193,228)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H4,159,160,162)/t81-,82-,83-,84-,85-,86+,94-,95-,96-,97-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
HWVFWAOBXHFIOD-BRLXHWNCSA-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