General Information of the Compound
| Compound ID |
CP0201014
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[1-[3-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C180H246N42O53S
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| Molecular Weight |
3878.256
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CSC1CC(=O)N(CCC(=O)Nc2ccc(cc2)C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)C1=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)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(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C180H246N42O53S/c1-16-91(10)146(174(268)198-94(13)154(248)207-122(73-101-77-190-109-41-26-23-38-105(101)109)164(258)209-118(69-88(4)5)165(259)218-144(89(6)7)172(266)206-111(42-29-31-64-181)156(250)192-80-132(230)200-110(151(185)245)44-33-66-189-180(186)187)220-166(260)120(70-97-34-19-17-20-35-97)210-161(255)116(58-62-139(239)240)205-160(254)112(43-30-32-65-182)203-153(247)93(12)196-152(246)92(11)197-159(253)115(55-59-130(184)228)202-134(232)81-193-158(252)114(57-61-138(237)238)204-162(256)117(68-87(2)3)208-163(257)119(72-99-47-53-104(227)54-48-99)211-169(263)124(83-223)214-171(265)126(85-276-129-76-136(234)222(177(129)271)67-63-131(229)199-102-51-49-100(50-52-102)141(142-149(243)106-39-24-27-45-127(106)274-178(142)272)143-150(244)107-40-25-28-46-128(107)275-179(143)273)216-173(267)145(90(8)9)219-168(262)123(75-140(241)242)212-170(264)125(84-224)215-176(270)148(96(15)226)221-167(261)121(71-98-36-21-18-22-37-98)213-175(269)147(95(14)225)217-135(233)82-194-157(251)113(56-60-137(235)236)201-133(231)79-191-155(249)108(183)74-103-78-188-86-195-103/h17-28,34-41,45-54,77-78,86-96,108,110-126,129,141,144-148,190,223-227,243-244H,16,29-33,42-44,55-76,79-85,181-183H2,1-15H3,(H2,184,228)(H2,185,245)(H,188,195)(H,191,249)(H,192,250)(H,193,252)(H,194,251)(H,196,246)(H,197,253)(H,198,268)(H,199,229)(H,200,230)(H,201,231)(H,202,232)(H,203,247)(H,204,256)(H,205,254)(H,206,266)(H,207,248)(H,208,257)(H,209,258)(H,210,255)(H,211,263)(H,212,264)(H,213,269)(H,214,265)(H,215,270)(H,216,267)(H,217,233)(H,218,259)(H,219,262)(H,220,260)(H,221,261)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,186,187,189)/t91-,92-,93-,94-,95+,96+,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,129?,144-,145-,146-,147-,148-/m0/s1
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| InChIKey |
NTGMNWSYEQYZLY-CQAUUJCZSA-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