General Information of the Compound
| Compound ID |
CP0950569
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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)-34,43-bis(hydroxymethyl)-25-isobutyl-37-isopropyl-10,13,31-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 |
C149H226N40O44
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| Molecular Weight |
3281.683
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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](C)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](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/C149H226N40O44/c1-18-76(10)119(146(231)168-81(15)127(212)177-105(61-87-64-159-92-37-26-25-36-90(87)92)137(222)179-101(57-73(4)5)138(223)186-117(74(6)7)144(229)175-94(38-27-29-53-150)129(214)160-66-110(196)169-93(122(154)207)40-31-55-158-149(155)156)188-139(224)103(58-84-32-21-19-22-33-84)180-134(219)99(48-52-115(203)204)174-133(218)95(39-28-30-54-151)171-124(209)78(12)164-123(208)77(11)166-132(217)98(45-49-109(153)195)170-111(197)67-161-131(216)97(47-51-114(201)202)173-135(220)100(56-72(2)3)178-136(221)102(60-86-41-43-89(194)44-42-86)176-126(211)80(14)167-142(227)107(69-190)183-145(230)118(75(8)9)187-141(226)106(63-116(205)206)181-143(228)108(70-191)184-148(233)121(83(17)193)189-140(225)104(59-85-34-23-20-24-35-85)182-147(232)120(82(16)192)185-112(198)68-162-130(215)96(46-50-113(199)200)172-125(210)79(13)165-128(213)91(152)62-88-65-157-71-163-88/h19-26,32-37,41-44,64-65,71-83,91,93-108,117-121,159,190-194H,18,27-31,38-40,45-63,66-70,150-152H2,1-17H3,(H2,153,195)(H2,154,207)(H,157,163)(H,160,214)(H,161,216)(H,162,215)(H,164,208)(H,165,213)(H,166,217)(H,167,227)(H,168,231)(H,169,196)(H,170,197)(H,171,209)(H,172,210)(H,173,220)(H,174,218)(H,175,229)(H,176,211)(H,177,212)(H,178,221)(H,179,222)(H,180,219)(H,181,228)(H,182,232)(H,183,230)(H,184,233)(H,185,198)(H,186,223)(H,187,226)(H,188,224)(H,189,225)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H4,155,156,158)/t76-,77-,78-,79-,80-,81-,82+,83+,91-,93-,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 |
YRVFAUCCQHZMRS-BDEWENLHSA-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