General Information of the Compound
| Compound ID |
CP0374911
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| Compound Name |
18-[[(5S)-5-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carboxypentyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C176H274N46O51
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| Molecular Weight |
3850.399
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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](CCCNC(N)=N)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)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C176H274N46O51/c1-18-96(10)142(168(268)198-99(13)147(247)206-124(79-105-82-190-110-51-40-39-50-108(105)110)158(258)208-120(75-93(4)5)159(259)218-140(94(6)7)166(266)205-112(54-44-72-188-174(181)182)150(250)192-84-131(231)199-111(53-43-71-187-173(179)180)149(249)191-86-133(233)201-118(171(271)272)52-41-42-70-186-130(230)56-37-29-27-25-23-21-19-20-22-24-26-28-30-38-57-135(235)236)220-160(260)122(76-102-46-33-31-34-47-102)209-155(255)117(65-69-138(241)242)204-154(254)113(55-45-73-189-175(183)184)202-146(246)98(12)196-145(245)97(11)197-153(253)116(62-66-129(178)229)200-132(232)85-193-151(251)114(63-67-136(237)238)203-156(256)119(74-92(2)3)207-157(257)121(78-104-58-60-107(228)61-59-104)210-163(263)126(88-223)213-165(265)128(90-225)214-167(267)141(95(8)9)219-162(262)125(81-139(243)244)211-164(264)127(89-224)215-170(270)144(101(15)227)221-161(261)123(77-103-48-35-32-36-49-103)212-169(269)143(100(14)226)217-134(234)87-194-152(252)115(64-68-137(239)240)216-172(273)176(16,17)222-148(248)109(177)80-106-83-185-91-195-106/h31-36,39-40,46-51,58-61,82-83,91-101,109,111-128,140-144,190,223-228H,18-30,37-38,41-45,52-57,62-81,84-90,177H2,1-17H3,(H2,178,229)(H,185,195)(H,186,230)(H,191,249)(H,192,250)(H,193,251)(H,194,252)(H,196,245)(H,197,253)(H,198,268)(H,199,231)(H,200,232)(H,201,233)(H,202,246)(H,203,256)(H,204,254)(H,205,266)(H,206,247)(H,207,257)(H,208,258)(H,209,255)(H,210,263)(H,211,264)(H,212,269)(H,213,265)(H,214,267)(H,215,270)(H,216,273)(H,217,234)(H,218,259)(H,219,262)(H,220,260)(H,221,261)(H,222,248)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,271,272)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t96-,97-,98-,99-,100+,101+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,140-,141-,142-,143-,144-/m0/s1
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| InChIKey |
NSFXKUBEVDVTIS-PVAWZDHZSA-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