General Information of the Compound
| Compound ID |
CP0638748
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S)-1-amino-19-((S)-2-((S)-1-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-6-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-6,15,33,36,54-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecaazapentaheptacontane-1,75-dicarboxylic acid
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| Structure |
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| Formula |
C161H272N40O56
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| Molecular Weight |
3664.171
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C161H272N40O56/c1-78(2)66-102(185-133(231)85(14)171-130(228)84(13)176-155(253)126(91(20)207)198-151(249)110(76-204)193-148(246)106(70-82(9)10)189-141(239)99(52-58-122(221)222)181-150(248)109(75-203)191-134(232)88(17)172-137(235)96(49-55-119(215)216)177-115(210)47-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48-118(213)214)136(234)169-72-116(211)178-94(42-37-61-167-160(163)164)138(236)188-105(69-81(7)8)147(245)192-108(74-202)149(247)175-87(16)132(230)180-98(51-57-121(219)220)140(238)186-103(67-79(3)4)145(243)173-86(15)131(229)179-97(50-56-120(217)218)139(237)187-104(68-80(5)6)146(244)174-89(18)135(233)195-127(92(21)208)157(255)190-107(71-83(11)12)158(256)201-65-41-46-114(201)153(251)182-95(43-38-62-168-161(165)166)143(241)197-128(93(22)209)156(254)184-101(54-60-124(225)226)144(242)196-125(90(19)206)154(252)170-73-117(212)199-63-40-45-113(199)152(250)183-100(53-59-123(223)224)142(240)194-111(77-205)159(257)200-64-39-44-112(200)129(162)227/h78-114,125-128,202-209H,23-77H2,1-22H3,(H2,162,227)(H,169,234)(H,170,252)(H,171,228)(H,172,235)(H,173,243)(H,174,244)(H,175,247)(H,176,253)(H,177,210)(H,178,211)(H,179,229)(H,180,230)(H,181,248)(H,182,251)(H,183,250)(H,184,254)(H,185,231)(H,186,238)(H,187,237)(H,188,236)(H,189,239)(H,190,255)(H,191,232)(H,192,245)(H,193,246)(H,194,240)(H,195,233)(H,196,242)(H,197,241)(H,198,249)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H4,163,164,167)(H4,165,166,168)/t84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,125-,126-,127-,128-/m0/s1
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| InChIKey |
SBBNEJNMNXNBOP-APQCAMRBSA-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