General Information of the Compound
| Compound ID |
CP0912689
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,12R,18R,24S,27S,30S,33S,36S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(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]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-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]nonatriacontane-12-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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| Structure |
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| Formula |
C199H316N56O56S3
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| Molecular Weight |
4485.254
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=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/C199H316N56O56S3/c1-13-111(5)161(189(300)238-134(53-40-75-220-199(209)210)192(303)253-78-42-56-147(253)186(297)248-160(110(3)4)187(298)223-99-152(266)229-128(50-37-72-217-196(203)204)173(284)239-136(166(202)277)90-118-44-28-27-29-45-118)247-154(268)101-222-171(282)143-104-313-107-156(270)230-127(170(281)216-77-84-311-88-86-309-82-68-150(264)215-76-83-310-87-85-308-81-67-149(263)213-70-35-34-48-135(195(306)307)231-151(265)57-30-25-23-21-19-17-15-16-18-20-22-24-26-31-58-157(271)272)49-36-71-214-155(269)106-314-105-144(193(304)254-79-41-54-145(254)184(295)228-114(8)168(279)240-138(92-120-96-221-126-47-33-32-46-124(120)126)178(289)242-137(91-119-59-61-123(261)62-60-119)181(292)250-163(115(9)258)188(299)224-100-153(267)232-143)246-190(301)162(112(6)14-2)249-182(293)141(95-159(275)276)244-185(296)146-55-43-80-255(146)194(305)165(117(11)260)252-176(287)130(52-39-74-219-198(207)208)237-191(302)164(116(10)259)251-177(288)132(64-66-158(273)274)234-175(286)133(69-89-312-12)236-183(294)142(103-257)245-180(291)140(94-122-98-212-109-226-122)243-174(285)131(63-65-148(201)262)235-179(290)139(93-121-97-211-108-225-121)241-167(278)113(7)227-172(283)129(51-38-73-218-197(205)206)233-169(280)125(200)102-256/h27-29,32-33,44-47,59-62,96-98,108-117,125,127-147,160-165,221,256-261H,13-26,30-31,34-43,48-58,63-95,99-107,200H2,1-12H3,(H2,201,262)(H2,202,277)(H,211,225)(H,212,226)(H,213,263)(H,214,269)(H,215,264)(H,216,281)(H,222,282)(H,223,298)(H,224,299)(H,227,283)(H,228,295)(H,229,266)(H,230,270)(H,231,265)(H,232,267)(H,233,280)(H,234,286)(H,235,290)(H,236,294)(H,237,302)(H,238,300)(H,239,284)(H,240,279)(H,241,278)(H,242,289)(H,243,285)(H,244,296)(H,245,291)(H,246,301)(H,247,268)(H,248,297)(H,249,293)(H,250,292)(H,251,288)(H,252,287)(H,271,272)(H,273,274)(H,275,276)(H,306,307)(H4,203,204,217)(H4,205,206,218)(H4,207,208,219)(H4,209,210,220)/t111-,112-,113-,114-,115+,116+,117+,125-,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,160-,161-,162-,163-,164-,165-/m0/s1
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| InChIKey |
OVTGCYFQUQLFDF-NIAKTNQTSA-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