General Information of the Compound
| Compound ID |
CP0636263
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,15S,21S)-1-amino-22-((S)-2-carbamoylpyrrolidin-1-yl)-9-((R)-1-hydroxyethyl)-15,21-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22-hexaoxo-2,8,11,14,17,20-hexaazadocosan-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-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39,42-bis((R)-1-hydroxyethyl)-18,51-bis(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-15,36,54-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C153H260N40O50
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| Molecular Weight |
3459.993
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(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)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C153H260N40O50/c1-75(2)59-97(183-145(236)119(81(13)14)187-127(218)85(18)169-146(237)121(87(20)199)191-148(239)123(89(22)201)190-140(231)101(63-79(9)10)181-134(225)95(50-54-118(213)214)176-142(233)106(72-196)185-125(216)82(15)166-111(203)51-47-96(151(242)243)171-110(202)45-35-33-31-29-27-25-23-24-26-28-30-32-34-36-46-115(207)208)129(220)162-67-112(204)170-91(41-37-55-160-152(155)156)131(222)179-100(62-78(7)8)138(229)186-105(71-195)141(232)168-83(16)126(217)174-93(48-52-116(209)210)132(223)180-99(61-77(5)6)137(228)182-102(65-90-66-159-74-165-90)139(230)175-94(49-53-117(211)212)133(224)178-98(60-76(3)4)136(227)167-84(17)128(219)188-122(88(21)200)147(238)184-103(64-80(11)12)149(240)193-58-40-44-109(193)143(234)177-92(42-38-56-161-153(157)158)135(226)189-120(86(19)198)144(235)164-69-113(205)172-104(70-194)130(221)163-68-114(206)173-107(73-197)150(241)192-57-39-43-108(192)124(154)215/h66,74-89,91-109,119-123,194-201H,23-65,67-73H2,1-22H3,(H2,154,215)(H,159,165)(H,162,220)(H,163,221)(H,164,235)(H,166,203)(H,167,227)(H,168,232)(H,169,237)(H,170,204)(H,171,202)(H,172,205)(H,173,206)(H,174,217)(H,175,230)(H,176,233)(H,177,234)(H,178,224)(H,179,222)(H,180,223)(H,181,225)(H,182,228)(H,183,236)(H,184,238)(H,185,216)(H,186,229)(H,187,218)(H,188,219)(H,189,226)(H,190,231)(H,191,239)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,242,243)(H4,155,156,160)(H4,157,158,161)/t82-,83-,84-,85-,86+,87+,88+,89+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-/m0/s1
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| InChIKey |
NCNNIHNSLHNRQP-BQXNAASMSA-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