General Information of the Compound
| Compound ID |
CP0910635
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| Compound Name |
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20R)-20-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-(carboxymethyl)-8-(3-guanidinopropyl)-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[2-[[2-[(2S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-2-oxoethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-oxopropyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
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| Formula |
C184H280N52O60
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| Molecular Weight |
4180.568
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C184H280N52O60/c1-13-93(6)144(174(289)211-110(53-57-140(254)255)156(271)215-116(71-100-77-197-104-42-25-24-41-102(100)104)159(274)212-112(67-91(2)3)157(272)206-106(44-27-31-61-186)154(269)216-117(73-135(191)249)151(266)199-79-136(250)198-82-139(253)233-63-33-46-128(233)172(287)225-126(88-242)169(284)222-122(84-238)152(267)201-80-137(251)203-95(8)177(292)235-65-35-48-130(235)179(294)236-66-36-49-131(236)178(293)234-64-34-47-129(234)173(288)220-121(83-237)147(192)262)229-163(278)114(69-98-37-20-18-21-38-98)214-161(276)118(74-141(256)257)217-155(270)109(51-55-133(189)247)205-148(263)94(7)204-180(295)183(11)58-28-16-14-15-17-29-59-184(12,181(296)227-120(76-143(260)261)162(277)224-125(87-241)167(282)208-107(170(285)231-183)45-32-62-196-182(193)194)232-171(286)111(52-56-134(190)248)210-153(268)105(43-26-30-60-185)207-166(281)124(86-240)223-158(273)113(68-92(4)5)213-160(275)119(75-142(258)259)218-168(283)127(89-243)226-176(291)146(97(10)245)230-164(279)115(70-99-39-22-19-23-40-99)219-175(290)145(96(9)244)228-138(252)81-200-150(265)108(50-54-132(188)246)209-165(280)123(85-239)221-149(264)103(187)72-101-78-195-90-202-101/h14-15,18-25,37-42,77-78,90-97,103,105-131,144-146,197,237-245H,13,16-17,26-36,43-76,79-89,185-187H2,1-12H3,(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,249)(H2,192,262)(H,195,202)(H,198,250)(H,199,266)(H,200,265)(H,201,267)(H,203,251)(H,204,295)(H,205,263)(H,206,272)(H,207,281)(H,208,282)(H,209,280)(H,210,268)(H,211,289)(H,212,274)(H,213,275)(H,214,276)(H,215,271)(H,216,269)(H,217,270)(H,218,283)(H,219,290)(H,220,288)(H,221,264)(H,222,284)(H,223,273)(H,224,277)(H,225,287)(H,226,291)(H,227,296)(H,228,252)(H,229,278)(H,230,279)(H,231,285)(H,232,286)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H4,193,194,196)/b15-14-/t93-,94-,95-,96+,97+,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124-,125-,126-,127-,128-,129-,130-,131-,144-,145-,146-,183-,184-/m0/s1
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| InChIKey |
YUKGILUJZVOIDN-HXRPQVDYSA-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