General Information of the Compound
| Compound ID |
CP0915722
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| Compound Name |
2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-53-[2-[2-[2-[2-[[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-7-(carboxymethyl)-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-53-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-7-yl]acetic acid
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| Structure |
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| Formula |
C222H298N72O41S4
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| Molecular Weight |
4759.557
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCNC(=O)OCC3C4CCc5c6nnc(c5CCC43)SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C222H298N72O41S4/c1-3-5-47-149-181(301)257-107-177(295)263-167(93-127-103-239-115-259-127)199(319)275-159(85-119-35-11-7-12-36-119)191(311)267-153(55-29-71-245-215(227)228)185(305)281-165(91-125-101-255-147-51-25-21-45-133(125)147)197(317)285-171(97-179(297)298)203(323)273-157(59-33-75-249-219(235)236)189(309)289-175-113-338-211-141-67-63-137-135(61-65-139(141)209(291-293-211)336-111-173(205(325)265-149)287-187(307)155(57-31-73-247-217(231)232)271-195(315)163(89-123-99-253-145-49-23-19-43-131(123)145)279-183(303)151(53-27-69-243-213(223)224)269-193(313)161(87-121-39-15-9-16-40-121)277-201(321)169(283-207(175)327)95-129-105-241-117-261-129)143(137)109-334-221(329)251-77-79-331-81-83-333-84-82-332-80-78-252-222(330)335-110-144-136-62-66-140-142(68-64-138(136)144)212-294-292-210(140)337-112-174-206(326)266-150(48-6-4-2)182(302)258-108-178(296)264-168(94-128-104-240-116-260-128)200(320)276-160(86-120-37-13-8-14-38-120)192(312)268-154(56-30-72-246-216(229)230)186(306)282-166(92-126-102-256-148-52-26-22-46-134(126)148)198(318)286-172(98-180(299)300)204(324)274-158(60-34-76-250-220(237)238)190(310)290-176(114-339-212)208(328)284-170(96-130-106-242-118-262-130)202(322)278-162(88-122-41-17-10-18-42-122)194(314)270-152(54-28-70-244-214(225)226)184(304)280-164(90-124-100-254-146-50-24-20-44-132(124)146)196(316)272-156(188(308)288-174)58-32-74-248-218(233)234/h7-26,35-46,49-52,99-106,115-118,135-138,143-144,149-176,253-256H,3-6,27-34,47-48,53-98,107-114H2,1-2H3,(H,239,259)(H,240,260)(H,241,261)(H,242,262)(H,251,329)(H,252,330)(H,257,301)(H,258,302)(H,263,295)(H,264,296)(H,265,325)(H,266,326)(H,267,311)(H,268,312)(H,269,313)(H,270,314)(H,271,315)(H,272,316)(H,273,323)(H,274,324)(H,275,319)(H,276,320)(H,277,321)(H,278,322)(H,279,303)(H,280,304)(H,281,305)(H,282,306)(H,283,327)(H,284,328)(H,285,317)(H,286,318)(H,287,307)(H,288,308)(H,289,309)(H,290,310)(H,297,298)(H,299,300)(H4,223,224,243)(H4,225,226,244)(H4,227,228,245)(H4,229,230,246)(H4,231,232,247)(H4,233,234,248)(H4,235,236,249)(H4,237,238,250)/t135?,136?,137?,138?,143?,144?,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-/m0/s1
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| InChIKey |
KBLNYXZHILRCGF-ALGWQCERSA-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