General Information of the Compound
| Compound ID |
CP0964713
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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)-43-(hydroxymethyl)-25-isobutyl-37-isopropyl-10,13,31,34,52-pentamethyl-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 |
C148H224N40O42
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| Molecular Weight |
3235.658
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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](C)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/C148H224N40O42/c1-19-76(10)119(146(229)169-83(17)128(211)179-106(62-88-65-158-93-38-27-26-37-91(88)93)138(221)181-102(58-73(4)5)139(222)186-118(75(8)9)145(228)176-95(39-28-30-54-149)130(213)160-68-111(194)170-94(121(153)204)41-32-56-157-148(154)155)187-140(223)105(60-86-35-24-21-25-36-86)182-135(218)100(49-53-115(200)201)175-134(217)96(40-29-31-55-150)172-125(208)80(14)164-122(205)78(12)167-133(216)99(46-50-109(152)192)171-112(195)69-161-132(215)98(48-52-114(198)199)174-136(219)101(57-72(2)3)180-137(220)103(61-87-42-44-90(191)45-43-87)177-127(210)81(15)165-123(206)79(13)168-144(227)117(74(6)7)185-142(225)107(64-116(202)203)183-143(226)108(70-189)184-147(230)120(84(18)190)188-141(224)104(59-85-33-22-20-23-34-85)178-124(207)77(11)163-110(193)67-159-131(214)97(47-51-113(196)197)173-126(209)82(16)166-129(212)92(151)63-89-66-156-71-162-89/h20-27,33-38,42-45,65-66,71-84,92,94-108,117-120,158,189-191H,19,28-32,39-41,46-64,67-70,149-151H2,1-18H3,(H2,152,192)(H2,153,204)(H,156,162)(H,159,214)(H,160,213)(H,161,215)(H,163,193)(H,164,205)(H,165,206)(H,166,212)(H,167,216)(H,168,227)(H,169,229)(H,170,194)(H,171,195)(H,172,208)(H,173,209)(H,174,219)(H,175,217)(H,176,228)(H,177,210)(H,178,207)(H,179,211)(H,180,220)(H,181,221)(H,182,218)(H,183,226)(H,184,230)(H,185,225)(H,186,222)(H,187,223)(H,188,224)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H4,154,155,157)/t76-,77-,78-,79-,80-,81-,82-,83-,84+,92-,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 |
FTIDHQMNNMLWHN-XHFWXOQVSA-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