General Information of the Compound
| Compound ID |
CP0432368
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| Compound Name |
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C182H300N56O45S
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| Molecular Weight |
4024.816
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C182H300N56O45S/c1-95(2)83-128(152(257)207-92-141(249)211-115(40-20-27-72-184)154(259)215-122(47-34-79-204-180(197)198)161(266)226-130(86-105-50-58-109(242)59-51-105)167(272)217-117(42-22-29-74-186)156(261)220-125(66-68-138(191)246)163(268)216-124(49-36-81-206-182(201)202)165(270)237-145(99(9)10)176(281)224-120(45-25-32-77-189)160(265)230-134(90-140(193)248)171(276)212-114(147(194)252)39-19-26-71-183)231-177(282)144(98(7)8)236-149(254)101(12)208-148(253)100(11)210-166(271)129(84-96(3)4)225-169(274)132(88-107-54-62-111(244)63-55-107)228-159(264)118(43-23-30-75-187)214-157(262)119(44-24-31-76-188)223-175(280)143(97(5)6)235-150(255)102(13)209-153(258)127(70-82-284-15)222-164(269)126(67-69-139(192)247)221-155(260)116(41-21-28-73-185)213-158(263)121(46-33-78-203-179(195)196)218-168(273)131(87-106-52-60-110(243)61-53-106)227-162(267)123(48-35-80-205-181(199)200)219-173(278)136(93-239)233-170(275)133(89-108-56-64-112(245)65-57-108)229-174(279)137(94-240)234-172(277)135(91-142(250)251)232-178(283)146(103(14)241)238-151(256)113(190)85-104-37-17-16-18-38-104/h16-18,37-38,50-65,95-103,113-137,143-146,239-245H,19-36,39-49,66-94,183-190H2,1-15H3,(H2,191,246)(H2,192,247)(H2,193,248)(H2,194,252)(H,207,257)(H,208,253)(H,209,258)(H,210,271)(H,211,249)(H,212,276)(H,213,263)(H,214,262)(H,215,259)(H,216,268)(H,217,272)(H,218,273)(H,219,278)(H,220,261)(H,221,260)(H,222,269)(H,223,280)(H,224,281)(H,225,274)(H,226,266)(H,227,267)(H,228,264)(H,229,279)(H,230,265)(H,231,282)(H,232,283)(H,233,275)(H,234,277)(H,235,255)(H,236,254)(H,237,270)(H,238,256)(H,250,251)(H4,195,196,203)(H4,197,198,204)(H4,199,200,205)(H4,201,202,206)/t100-,101-,102-,103+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,143-,144-,145-,146-/m0/s1
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| InChIKey |
BGZYREVJBMQLGS-ONKNJJKASA-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