General Information of the Compound
| Compound ID |
CP0550704
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| Compound Name |
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C180H278N52O53S
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| Molecular Weight |
4050.582
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C180H278N52O53S/c1-19-89(10)140(170(279)222-121(81-133(185)242)159(268)217-117(75-87(6)7)162(271)226-141(95(16)233)171(280)213-112(32-23-66-198-180(193)194)173(282)230-69-26-35-127(230)165(274)210-107(31-22-65-197-179(191)192)150(259)214-114(143(186)252)76-97-38-46-101(235)47-39-97)225-163(272)119(78-99-42-50-103(237)51-43-99)219-151(260)106(30-21-64-196-178(189)190)206-149(258)105(29-20-63-195-177(187)188)207-157(266)115(73-85(2)3)216-161(270)123(83-138(250)251)215-146(255)92(13)200-144(253)91(12)202-155(264)118(77-98-40-48-102(236)49-41-98)218-154(263)108(54-58-130(182)239)205-145(254)93(14)201-148(257)111(62-72-286-18)209-152(261)109(55-59-131(183)240)208-153(262)110(56-60-135(244)245)211-166(275)128-36-28-71-232(128)176(285)142(96(17)234)227-147(256)94(15)203-156(265)120(80-132(184)241)220-160(269)122(82-137(248)249)204-134(243)84-199-164(273)125-33-24-68-229(125)175(284)124(79-100-44-52-104(238)53-45-100)223-169(278)139(88(8)9)224-168(277)129-37-27-70-231(129)174(283)113(57-61-136(246)247)212-158(267)116(74-86(4)5)221-167(276)126-34-25-67-228(126)172(281)90(11)181/h38-53,85-96,105-129,139-142,233-238H,19-37,54-84,181H2,1-18H3,(H2,182,239)(H2,183,240)(H2,184,241)(H2,185,242)(H2,186,252)(H,199,273)(H,200,253)(H,201,257)(H,202,264)(H,203,265)(H,204,243)(H,205,254)(H,206,258)(H,207,266)(H,208,262)(H,209,261)(H,210,274)(H,211,275)(H,212,267)(H,213,280)(H,214,259)(H,215,255)(H,216,270)(H,217,268)(H,218,263)(H,219,260)(H,220,269)(H,221,276)(H,222,279)(H,223,278)(H,224,277)(H,225,272)(H,226,271)(H,227,256)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t89-,90+,91-,92-,93-,94-,95-,96+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,139-,140-,141-,142-/m0/s1
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| InChIKey |
SBCKEQYCRYNDSU-HMNQTHTCSA-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