General Information of the Compound
| Compound ID |
CP0951432
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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-bis(hydroxymethyl)-25-isobutyl-37-isopropyl-10,13,43,52-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 |
C148H224N40O43
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| Molecular Weight |
3251.657
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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](C)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/C148H224N40O43/c1-18-76(10)119(146(230)167-81(15)126(210)177-105(61-87-64-158-92-37-26-25-36-90(87)92)137(221)180-101(57-73(4)5)138(222)185-117(74(6)7)144(228)175-94(38-27-29-53-149)129(213)160-67-111(195)169-93(121(153)205)40-31-55-157-148(154)155)187-139(223)104(59-85-34-23-20-24-35-85)181-134(218)99(48-52-115(201)202)174-133(217)95(39-28-30-54-150)171-124(208)79(13)164-122(206)78(12)166-132(216)98(45-49-109(152)193)170-112(196)68-161-131(215)97(47-51-114(199)200)173-135(219)100(56-72(2)3)179-136(220)102(60-86-41-43-89(192)44-42-86)182-142(226)107(69-189)183-143(227)108(70-190)184-145(229)118(75(8)9)186-141(225)106(63-116(203)204)178-127(211)82(16)168-147(231)120(83(17)191)188-140(224)103(58-84-32-21-19-22-33-84)176-123(207)77(11)163-110(194)66-159-130(214)96(46-50-113(197)198)172-125(209)80(14)165-128(212)91(151)62-88-65-156-71-162-88/h19-26,32-37,41-44,64-65,71-83,91,93-108,117-120,158,189-192H,18,27-31,38-40,45-63,66-70,149-151H2,1-17H3,(H2,152,193)(H2,153,205)(H,156,162)(H,159,214)(H,160,213)(H,161,215)(H,163,194)(H,164,206)(H,165,212)(H,166,216)(H,167,230)(H,168,231)(H,169,195)(H,170,196)(H,171,208)(H,172,209)(H,173,219)(H,174,217)(H,175,228)(H,176,207)(H,177,210)(H,178,211)(H,179,220)(H,180,221)(H,181,218)(H,182,226)(H,183,227)(H,184,229)(H,185,222)(H,186,225)(H,187,223)(H,188,224)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H4,154,155,157)/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-/m0/s1
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| InChIKey |
SEJIWCSXQZTPKM-MPAYVIJZSA-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