General Information of the Compound
| Compound ID |
CP0954666
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(3R,6S,9S,12S,15S,18S,21S,24R)-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-18-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C159H250N54O45S3
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| Molecular Weight |
3734.283
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C159H250N54O45S3/c1-13-78(5)122(149(253)196-100(37-26-55-181-159(172)173)153(257)212-56-28-39-111(212)146(250)207-121(77(3)4)147(251)184-67-115(223)190-94(34-23-52-178-156(166)167)133(237)197-101(127(163)231)59-85-29-16-15-17-30-85)206-116(224)69-183-131(235)93(33-22-51-177-155(164)165)189-114(222)68-185-148(252)124(82(9)216)209-140(244)102(60-86-40-42-89(219)43-41-86)200-138(242)103(61-87-65-182-92-32-19-18-31-90(87)92)198-129(233)81(8)188-145(249)110-38-27-57-213(110)154(258)106(63-113(162)221)202-150(254)123(79(6)14-2)208-141(245)105(64-120(229)230)201-143(247)109-73-261-75-118(226)176-50-21-20-49-175-117(225)74-260-72-108(204-134(238)97(44-46-112(161)220)193-139(243)104(62-88-66-174-76-186-88)199-128(232)80(7)187-132(236)95(35-24-53-179-157(168)169)191-130(234)91(160)70-214)144(248)203-107(71-215)142(246)194-99(48-58-259-12)135(239)192-98(45-47-119(227)228)137(241)211-125(83(10)217)151(255)195-96(36-25-54-180-158(170)171)136(240)210-126(84(11)218)152(256)205-109/h15-19,29-32,40-43,65-66,76-84,91,93-111,121-126,182,214-219H,13-14,20-28,33-39,44-64,67-75,160H2,1-12H3,(H2,161,220)(H2,162,221)(H2,163,231)(H,174,186)(H,175,225)(H,176,226)(H,183,235)(H,184,251)(H,185,252)(H,187,236)(H,188,249)(H,189,222)(H,190,223)(H,191,234)(H,192,239)(H,193,243)(H,194,246)(H,195,255)(H,196,253)(H,197,237)(H,198,233)(H,199,232)(H,200,242)(H,201,247)(H,202,254)(H,203,248)(H,204,238)(H,205,256)(H,206,224)(H,207,250)(H,208,245)(H,209,244)(H,210,240)(H,211,241)(H,227,228)(H,229,230)(H4,164,165,177)(H4,166,167,178)(H4,168,169,179)(H4,170,171,180)(H4,172,173,181)/t78-,79-,80-,81-,82+,83+,84+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,121-,122-,123-,124-,125-,126-/m0/s1
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| InChIKey |
FACXBHXDAKYDAL-SOPNVEKASA-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