General Information of the Compound
| Compound ID |
CP0954665
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-24-amino-3-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[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]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-12-(3-amino-3-oxo-propyl)-21-(3-guanidinopropyl)-6-(hydroxymethyl)-9,15-bis(1H-imidazol-5-ylmethyl)-18-methyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-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 |
C201H320N60O56S2
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| Molecular Weight |
4537.269
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=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]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](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)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/C201H320N60O56S2/c1-12-111(5)162(190(306)243-134(54-40-76-226-201(214)215)193(309)259-79-42-57-147(259)187(303)254-161(110(3)4)188(304)229-100-154(273)236-129(51-37-73-223-198(208)209)174(290)244-136(167(205)283)90-118-44-27-26-28-45-118)253-155(274)102-228-172(288)128(50-36-72-222-197(206)207)235-153(272)101-230-189(305)164(115(9)263)256-181(297)137(91-119-60-62-123(266)63-61-119)247-178(294)138(92-120-97-227-126-47-32-31-46-124(120)126)245-169(285)114(8)234-185(301)145-55-41-80-260(145)194(310)142(95-149(204)268)250-191(307)163(112(6)13-2)255-182(298)141(96-160(281)282)249-186(302)146-56-43-81-261(146)195(311)166(117(11)265)258-176(292)131(53-39-75-225-200(212)213)242-192(308)165(116(10)264)257-177(293)133(65-67-159(279)280)241-184(300)144-105-319-107-157(276)237-127(171(287)221-78-85-317-89-87-315-83-69-151(270)220-77-84-316-88-86-314-82-68-150(269)218-70-34-33-48-135(196(312)313)238-152(271)58-29-24-22-20-18-16-14-15-17-19-21-23-25-30-59-158(277)278)49-35-71-219-156(275)106-318-104-125(202)170(286)239-130(52-38-74-224-199(210)211)173(289)233-113(7)168(284)246-139(93-121-98-216-108-231-121)179(295)240-132(64-66-148(203)267)175(291)248-140(94-122-99-217-109-232-122)180(296)251-143(103-262)183(299)252-144/h26-28,31-32,44-47,60-63,97-99,108-117,125,127-147,161-166,227,262-266H,12-25,29-30,33-43,48-59,64-96,100-107,202H2,1-11H3,(H2,203,267)(H2,204,268)(H2,205,283)(H,216,231)(H,217,232)(H,218,269)(H,219,275)(H,220,270)(H,221,287)(H,228,288)(H,229,304)(H,230,305)(H,233,289)(H,234,301)(H,235,272)(H,236,273)(H,237,276)(H,238,271)(H,239,286)(H,240,295)(H,241,300)(H,242,308)(H,243,306)(H,244,290)(H,245,285)(H,246,284)(H,247,294)(H,248,291)(H,249,302)(H,250,307)(H,251,296)(H,252,299)(H,253,274)(H,254,303)(H,255,298)(H,256,297)(H,257,293)(H,258,292)(H,277,278)(H,279,280)(H,281,282)(H,312,313)(H4,206,207,222)(H4,208,209,223)(H4,210,211,224)(H4,212,213,225)(H4,214,215,226)/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-,161-,162-,163-,164-,165-,166-/m0/s1
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| InChIKey |
VVXQGWLBWPSBDA-KJPKZMDISA-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