General Information of the Compound
| Compound ID |
CP0374903
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| Compound Name |
18-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C170H262N42O50
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| Molecular Weight |
3694.21
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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](CCCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)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](CO)NC(=O)[C@H](CO)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](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[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(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C170H262N42O50/c1-18-93(10)138(164(259)189-96(13)143(238)196-120(76-102-79-181-107-50-40-39-49-105(102)107)154(249)198-116(72-90(4)5)155(250)208-136(91(6)7)162(257)195-109(53-44-70-180-169(175)176)146(241)182-81-127(221)190-108(52-43-69-179-168(173)174)145(240)185-84-135(234)235)210-156(251)118(73-99-45-33-31-34-46-99)199-151(246)114(63-67-133(230)231)194-150(245)110(51-41-42-68-178-126(220)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-130(224)225)192-142(237)95(12)187-141(236)94(11)188-149(244)113(60-64-125(172)219)191-128(222)82-183-147(242)111(61-65-131(226)227)193-152(247)115(71-89(2)3)197-153(248)117(75-101-56-58-104(218)59-57-101)200-159(254)122(85-213)203-161(256)124(87-215)204-163(258)137(92(8)9)209-158(253)121(78-134(232)233)201-160(255)123(86-214)205-166(261)140(98(15)217)211-157(252)119(74-100-47-35-32-36-48-100)202-165(260)139(97(14)216)207-129(223)83-184-148(243)112(62-66-132(228)229)206-167(262)170(16,17)212-144(239)106(171)77-103-80-177-88-186-103/h31-36,39-40,45-50,56-59,79-80,88-98,106,108-124,136-140,181,213-218H,18-30,37-38,41-44,51-55,60-78,81-87,171H2,1-17H3,(H2,172,219)(H,177,186)(H,178,220)(H,182,241)(H,183,242)(H,184,243)(H,185,240)(H,187,236)(H,188,244)(H,189,259)(H,190,221)(H,191,222)(H,192,237)(H,193,247)(H,194,245)(H,195,257)(H,196,238)(H,197,248)(H,198,249)(H,199,246)(H,200,254)(H,201,255)(H,202,260)(H,203,256)(H,204,258)(H,205,261)(H,206,262)(H,207,223)(H,208,250)(H,209,253)(H,210,251)(H,211,252)(H,212,239)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H4,173,174,179)(H4,175,176,180)/t93-,94-,95-,96-,97+,98+,106-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
OLNLBLBXCRNKHA-ASZGTXNDSA-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