General Information of the Compound
| Compound ID |
CP0911731
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Formula |
C136H239N43O36S
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| Molecular Weight |
3084.74
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C136H239N43O36S/c1-20-72(12)105(177-122(204)89(45-47-99(141)186)161-110(192)75(15)155-114(196)87(43-34-55-150-135(145)146)166-128(210)104(71(10)11)175-125(207)93(59-69(6)7)169-120(202)90(46-48-102(189)190)165-115(197)83(42-33-54-149-134(143)144)158-100(187)62-153-112(194)95(64-180)171-123(205)92(58-68(4)5)168-119(201)86(41-28-32-53-140)167-131(213)107(74(14)22-3)178-129(211)103(70(8)9)157-78(18)185)130(212)156-76(16)111(193)176-106(73(13)21-2)132(214)174-96(65-181)113(195)154-63-101(188)159-91(49-57-216-19)121(203)172-98(67-183)127(209)179-108(77(17)184)133(215)170-94(60-79-61-152-81-37-24-23-36-80(79)81)124(206)173-97(66-182)126(208)164-85(40-27-31-52-139)117(199)163-88(44-35-56-151-136(147)148)118(200)162-84(39-26-30-51-138)116(198)160-82(109(142)191)38-25-29-50-137/h23-24,36-37,61,68-77,82-98,103-108,152,180-184H,20-22,25-35,38-60,62-67,137-140H2,1-19H3,(H2,141,186)(H2,142,191)(H,153,194)(H,154,195)(H,155,196)(H,156,212)(H,157,185)(H,158,187)(H,159,188)(H,160,198)(H,161,192)(H,162,200)(H,163,199)(H,164,208)(H,165,197)(H,166,210)(H,167,213)(H,168,201)(H,169,202)(H,170,215)(H,171,205)(H,172,203)(H,173,206)(H,174,214)(H,175,207)(H,176,193)(H,177,204)(H,178,211)(H,179,209)(H,189,190)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t72-,73-,74-,75-,76-,77+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,103-,104-,105-,106-,107-,108-/m0/s1
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| InChIKey |
ICPPNVWXBOYJQQ-IWNQREEOSA-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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| ChEMBL ID | |||||||||||||||||||
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