General Information of the Compound
| Compound ID |
CP0765139
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((2S,5S,8S,11S,14S,17S,20S)-24-amino-5,8,11,14,17-pentakis(4-aminobutyl)-20-carboxy-1-hydroxy-3,6,9,12,15,18-hexaoxo-4,7,10,13,16,19-hexaazatetracosan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(4-aminobutyl)-8-sec-butyl-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-10-benzyl-7-sec-butyl-16-((9S)-9-carboxy-30-(2,5-dimethylphenoxy)-12-(2-(5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyloxy)acetamido)-27,27-dimethyl-6,11,23,26-tetraoxo-25-oxa-5,10,22-triazatriacontyl)-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Structure |
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| Formula |
C273H424N60O82
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| Molecular Weight |
5858.733
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)C(CCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=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)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
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| InChI |
InChI=1S/C273H424N60O82/c1-25-152(11)223(260(398)309-172(67-38-47-109-274)231(369)289-139-210(346)298-187(74-44-53-115-280)266(404)331-119-57-76-201(331)257(395)324-200(143-336)256(394)322-198(141-334)233(371)291-137-208(344)293-158(17)265(403)333-121-59-78-203(333)267(405)332-120-58-77-202(332)258(396)323-199(142-335)255(393)304-178(71-42-51-113-278)240(378)302-176(69-40-49-111-276)238(376)300-175(68-39-48-110-275)237(375)301-177(70-41-50-112-277)239(377)303-179(72-43-52-114-279)241(379)312-188(268(406)407)75-45-54-116-281)327-251(389)191(125-148(5)6)315-249(387)195(131-165-135-287-171-65-37-36-64-169(165)171)318-246(384)185(97-105-219(360)361)310-261(399)224(153(12)26-2)328-252(390)193(128-162-62-33-32-34-63-162)317-244(382)184(96-104-218(358)359)306-236(374)174(73-46-56-118-285-207(343)99-91-189(269(408)409)313-235(373)173(297-213(349)145-415-271(411)273(23,24)108-61-123-413-205-127-151(10)80-82-155(205)14)66-35-30-28-27-29-31-55-117-286-212(348)144-414-270(410)272(21,22)107-60-122-412-204-126-150(9)79-81-154(204)13)299-229(367)157(16)294-228(366)156(15)295-234(372)181(93-101-215(352)353)305-242(380)182(94-102-216(354)355)307-243(381)183(95-103-217(356)357)308-247(385)190(124-147(3)4)314-248(386)192(129-163-83-87-167(340)88-84-163)316-245(383)186(98-106-220(362)363)311-263(401)227(161(20)339)330-259(397)222(149(7)8)326-254(392)197(134-221(364)365)319-250(388)196(133-206(283)342)321-264(402)226(160(19)338)329-253(391)194(130-164-85-89-168(341)90-86-164)320-262(400)225(159(18)337)325-211(347)140-290-232(370)180(92-100-214(350)351)296-209(345)138-288-230(368)170(282)132-166-136-284-146-292-166/h32-34,36-37,62-65,79-90,126-127,135-136,146-149,152-153,156-161,170,172-203,222-227,287,334-341H,25-31,35,38-61,66-78,91-125,128-134,137-145,274-282H2,1-24H3,(H2,283,342)(H,284,292)(H,285,343)(H,286,348)(H,288,368)(H,289,369)(H,290,370)(H,291,371)(H,293,344)(H,294,366)(H,295,372)(H,296,345)(H,297,349)(H,298,346)(H,299,367)(H,300,376)(H,301,375)(H,302,378)(H,303,377)(H,304,393)(H,305,380)(H,306,374)(H,307,381)(H,308,385)(H,309,398)(H,310,399)(H,311,401)(H,312,379)(H,313,373)(H,314,386)(H,315,387)(H,316,383)(H,317,382)(H,318,384)(H,319,388)(H,320,400)(H,321,402)(H,322,394)(H,323,396)(H,324,395)(H,325,347)(H,326,392)(H,327,389)(H,328,390)(H,329,391)(H,330,397)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,406,407)(H,408,409)/t152-,153-,156-,157-,158-,159+,160+,161+,170-,172-,173?,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,222-,223-,224-,225-,226-,227-/m0/s1
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| InChIKey |
MMRDGZWHJGJPIK-MGMVGNRISA-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