General Information of the Compound
| Compound ID |
CP0374917
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| Compound Name |
18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(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]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C184H290N42O53
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| Molecular Weight |
3938.585
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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](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=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](CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C184H290N42O53/c1-22-104(10)148(174(270)200-107(13)153(249)206-132(89-113-92-195-118-57-44-43-56-116(113)118)162(258)208-128(85-101(4)5)163(259)220-146(102(6)7)172(268)204-121(59-46-49-77-186)170(266)225-183(18,19)179(276)216-120(61-51-79-194-181(189)190)158(254)205-126(177(273)274)60-47-50-78-192-140(236)98-279-83-82-278-81-80-193-138(234)62-41-33-31-29-27-25-23-24-26-28-30-32-34-42-63-141(237)238)222-164(260)130(86-110-52-37-35-38-53-110)209-159(255)123(70-74-143(241)242)202-157(253)119(58-45-48-76-185)201-152(248)106(12)198-151(247)105(11)199-156(252)124(68-72-137(188)233)218-180(277)184(20,21)226-171(267)125(71-75-144(243)244)203-160(256)127(84-100(2)3)207-161(257)129(88-112-64-66-115(232)67-65-112)210-167(263)134(95-227)213-169(265)136(97-229)214-173(269)147(103(8)9)221-166(262)133(91-145(245)246)211-168(264)135(96-228)215-176(272)150(109(15)231)223-165(261)131(87-111-54-39-36-40-55-111)212-175(271)149(108(14)230)219-139(235)94-196-155(251)122(69-73-142(239)240)217-178(275)182(16,17)224-154(250)117(187)90-114-93-191-99-197-114/h35-40,43-44,52-57,64-67,92-93,99-109,117,119-136,146-150,195,227-232H,22-34,41-42,45-51,58-63,68-91,94-98,185-187H2,1-21H3,(H2,188,233)(H,191,197)(H,192,236)(H,193,234)(H,196,251)(H,198,247)(H,199,252)(H,200,270)(H,201,248)(H,202,253)(H,203,256)(H,204,268)(H,205,254)(H,206,249)(H,207,257)(H,208,258)(H,209,255)(H,210,263)(H,211,264)(H,212,271)(H,213,265)(H,214,269)(H,215,272)(H,216,276)(H,217,275)(H,218,277)(H,219,235)(H,220,259)(H,221,262)(H,222,260)(H,223,261)(H,224,250)(H,225,266)(H,226,267)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,273,274)(H4,189,190,194)/t104-,105-,106-,107-,108+,109+,117-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,146-,147-,148-,149-,150-/m0/s1
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| InChIKey |
NFOQBBAYKAHJNO-VXNFGCKNSA-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