General Information of the Compound
| Compound ID |
CP0914204
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S)-1-((3R,6S,9S,12S,15S,18S,21S,24R,33S)-15-((1H-imidazol-5-yl)methyl)-6-(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-20-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazahenicosan-18-ylcarbamoyl)-33-(29-carboxy-13-oxo-3,6,9-trioxa-12-azanonacosylcarbamoyl)-18-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9,21-diisobutyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-24-ylamino)-17-((1H-indol-3-yl)methyl)-23-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(4-aminobutyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-14-(2-amino-2-oxoethyl)-20-(2-carboxyethyl)-11-(3-guanidinopropyl)-5,8-bis(4-hydroxybenzyl)-2-methyl-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazahexacosan-26-oic acid
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| Structure |
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| Formula |
C218H337N59O60S2
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| Molecular Weight |
4808.581
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C218H337N59O60S2/c1-119(2)98-151-197(317)251-143(48-35-85-240-217(229)230)191(311)267-158(106-131-111-233-118-244-131)202(322)265-156(104-129-61-69-135(283)70-62-129)199(319)260-152(99-120(3)4)198(318)268-160(108-170(223)286)204(324)273-164(207(327)262-153(100-121(5)6)205(325)274-180(125(10)279)211(331)257-144(49-36-86-241-218(231)232)188(308)253-145(71-75-168(221)284)192(312)250-141(46-33-83-238-215(225)226)189(309)259-150(181(224)301)101-126-55-63-132(280)64-56-126)115-339-117-174(290)249-139(184(304)237-88-93-336-95-97-337-96-94-335-92-87-236-171(287)53-23-21-19-17-15-13-11-12-14-16-18-20-22-24-54-175(291)292)45-32-82-235-173(289)116-338-114-163(206(326)261-151)272-183(303)123(8)245-195(315)154(102-127-57-65-133(281)66-58-127)264-200(320)155(103-128-59-67-134(282)68-60-128)263-190(310)142(47-34-84-239-216(227)228)252-203(323)159(107-169(222)285)269-201(321)157(105-130-110-242-137-41-26-25-40-136(130)137)266-194(314)147(73-77-177(295)296)254-193(313)148(74-78-178(297)298)256-210(330)167-52-39-91-277(167)214(334)162(113-278)271-182(302)122(7)246-196(316)161(109-179(299)300)270-187(307)140(42-27-29-79-219)248-172(288)112-243-208(328)165-50-37-89-275(165)212(332)124(9)247-186(306)146(72-76-176(293)294)255-209(329)166-51-38-90-276(166)213(333)149(43-28-30-80-220)258-185(305)138-44-31-81-234-138/h25-26,40-41,55-70,110-111,118-125,138-167,180,234,242,278-283H,11-24,27-39,42-54,71-109,112-117,219-220H2,1-10H3,(H2,221,284)(H2,222,285)(H2,223,286)(H2,224,301)(H,233,244)(H,235,289)(H,236,287)(H,237,304)(H,243,328)(H,245,315)(H,246,316)(H,247,306)(H,248,288)(H,249,290)(H,250,312)(H,251,317)(H,252,323)(H,253,308)(H,254,313)(H,255,329)(H,256,330)(H,257,331)(H,258,305)(H,259,309)(H,260,319)(H,261,326)(H,262,327)(H,263,310)(H,264,320)(H,265,322)(H,266,314)(H,267,311)(H,268,318)(H,269,321)(H,270,307)(H,271,302)(H,272,303)(H,273,324)(H,274,325)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H4,225,226,238)(H4,227,228,239)(H4,229,230,240)(H4,231,232,241)/t122-,123-,124-,125+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,180-/m0/s1
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| InChIKey |
FZOSLMRWDYAWTJ-KMHMEVCASA-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