General Information of the Compound
| Compound ID |
CP0955952
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| Compound Name |
(S)-1-((15R,18R,21S,24S,27S,30S,33S,36R)-27-((1H-imidazol-5-yl)methyl)-36-((3S,6S,9S,12S,15S,18S,21S,24S)-1-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidin-2-yl)-12-(2-amino-2-oxoethyl)-3,6-bis(2-carboxyethyl)-15-(3-guanidinopropyl)-18,21-bis(4-hydroxybenzyl)-9-isobutyl-24-methyl-1,4,7,10,13,16,19,22-octaoxo-2,5,8,11,14,17,20,23-octaazapentacosanamido)-18-(2-amino-2-oxoethyl)-15-((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-19-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazaicosan-18-ylcarbamoyl)-30-(3-guanidinopropyl)-24-(4-hydroxybenzyl)-21,33-diisobutyl-3,11,17,20,23,26,29,32,35-nonaoxo-1,13-dithia-4,7,10,16,19,22,25,28,31,34-decaazacycloheptatriacontan-7-yl)-30-carboxy-1,4,14,24,32-pentaoxo-8,11,18,21-tetraoxa-5,15,25,31-tetraazanonatetracontan-49-oic acid
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| Structure |
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| Formula |
C227H360N60O68S2
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| Molecular Weight |
5081.863
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCNC(=O)CSC[C@@H](C(=O)N[C@H](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)C(C)C)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)NC(=O)[C@H](CC(C)C)NC1=O
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| InChI |
InChI=1S/C227H360N60O68S2/c1-15-128(10)187(232)217(344)267-151(41-30-32-82-228)221(348)286-93-39-48-168(286)215(342)264-148(70-77-183(309)310)193(320)256-131(13)220(347)285-92-38-47-167(285)214(341)252-117-177(301)257-146(69-76-182(307)308)198(325)278-163(115-186(315)316)203(330)255-129(11)191(318)279-164(118-288)222(349)287-94-40-49-169(287)216(343)265-150(72-79-185(313)314)200(327)263-149(71-78-184(311)312)201(328)269-155(106-125(4)5)205(332)276-161(113-171(230)295)210(337)261-143(44-35-85-249-225(236)237)196(323)272-158(110-135-56-64-140(292)65-57-135)208(335)273-157(109-134-54-62-139(291)63-55-134)202(329)254-130(12)192(319)280-165-119-356-121-178(302)244-88-95-284(180(304)75-74-173(297)246-90-99-354-103-102-353-98-81-175(299)247-91-100-355-104-101-352-97-80-174(298)243-83-33-31-42-152(223(350)351)258-176(300)50-28-26-24-22-20-18-16-17-19-21-23-25-27-29-51-181(305)306)96-89-245-179(303)122-357-120-166(213(340)282-188(127(8)9)218(345)283-189(132(14)289)219(346)266-145(46-37-87-251-227(240)241)194(321)262-147(68-73-170(229)294)199(326)259-142(43-34-84-248-224(234)235)195(322)268-153(190(233)317)108-133-52-60-138(290)61-53-133)281-211(338)162(114-172(231)296)277-206(333)156(107-126(6)7)270-207(334)159(111-136-58-66-141(293)67-59-136)274-209(336)160(112-137-116-242-123-253-137)275-197(324)144(45-36-86-250-226(238)239)260-204(331)154(105-124(2)3)271-212(165)339/h52-67,116,123-132,142-169,187-189,288-293H,15-51,68-115,117-122,228,232H2,1-14H3,(H2,229,294)(H2,230,295)(H2,231,296)(H2,233,317)(H,242,253)(H,243,298)(H,244,302)(H,245,303)(H,246,297)(H,247,299)(H,252,341)(H,254,329)(H,255,330)(H,256,320)(H,257,301)(H,258,300)(H,259,326)(H,260,331)(H,261,337)(H,262,321)(H,263,327)(H,264,342)(H,265,343)(H,266,346)(H,267,344)(H,268,322)(H,269,328)(H,270,334)(H,271,339)(H,272,323)(H,273,335)(H,274,336)(H,275,324)(H,276,332)(H,277,333)(H,278,325)(H,279,318)(H,280,319)(H,281,338)(H,282,340)(H,283,345)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,350,351)(H4,234,235,248)(H4,236,237,249)(H4,238,239,250)(H4,240,241,251)/t128-,129-,130-,131-,132+,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-,168-,169-,187-,188-,189-/m0/s1
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| InChIKey |
PBJJOLMPJNDNBS-PYQCGGFZSA-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