General Information of the Compound
| Compound ID |
CP0968857
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(3R,18R,24S,27S,30S,33S,36S)-18-[[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]-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,7,14,20,23,26,29,32,35-nonaoxo-5,16-dithia-1,8,13,19,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-3-yl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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| Formula |
C160H246N52O44S3
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| Molecular Weight |
3698.249
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)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@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)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/C160H246N52O44S3/c1-13-80(5)124(151(251)195-102(36-25-54-179-160(170)171)154(254)210-55-27-39-114(210)148(248)205-123(79(3)4)149(249)182-68-116(220)188-96(33-22-51-176-157(164)165)135(235)196-103(129(163)229)59-87-29-16-15-17-30-87)204-118(222)70-181-133(233)110-73-258-75-119(223)174-49-20-21-50-175-120(224)76-259-74-111(155(255)211-56-26-37-112(211)146(246)187-83(8)131(231)197-105(61-89-65-180-95-32-19-18-31-93(89)95)140(240)199-104(60-88-40-42-92(218)43-41-88)143(243)207-126(84(9)215)150(250)183-69-117(221)189-110)203-152(252)125(81(6)14-2)206-144(244)108(64-122(227)228)201-147(247)113-38-28-57-212(113)156(256)128(86(11)217)209-138(238)98(35-24-53-178-159(168)169)194-153(253)127(85(10)216)208-139(239)100(45-47-121(225)226)191-137(237)101(48-58-257-12)193-145(245)109(72-214)202-142(242)107(63-91-67-173-78-185-91)200-136(236)99(44-46-115(162)219)192-141(241)106(62-90-66-172-77-184-90)198-130(230)82(7)186-134(234)97(34-23-52-177-158(166)167)190-132(232)94(161)71-213/h15-19,29-32,40-43,65-67,77-86,94,96-114,123-128,180,213-218H,13-14,20-28,33-39,44-64,68-76,161H2,1-12H3,(H2,162,219)(H2,163,229)(H,172,184)(H,173,185)(H,174,223)(H,175,224)(H,181,233)(H,182,249)(H,183,250)(H,186,234)(H,187,246)(H,188,220)(H,189,221)(H,190,232)(H,191,237)(H,192,241)(H,193,245)(H,194,253)(H,195,251)(H,196,235)(H,197,231)(H,198,230)(H,199,240)(H,200,236)(H,201,247)(H,202,242)(H,203,252)(H,204,222)(H,205,248)(H,206,244)(H,207,243)(H,208,239)(H,209,238)(H,225,226)(H,227,228)(H4,164,165,176)(H4,166,167,177)(H4,168,169,178)(H4,170,171,179)/t80-,81-,82-,83-,84+,85+,86+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
JOEXEPHKCMJIAK-CQGCRCTPSA-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