General Information of the Compound
| Compound ID |
CP0965990
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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)-3-[[(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]-2-methyl-3-oxopropyl]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 |
C134H235N43O36S
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| Molecular Weight |
3056.686
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| Canonical SMILES |
CC[C@H](C)[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(=O)N[C@@H](C)C(=O)NC[C@H](C)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/C134H235N43O36S/c1-19-71(11)104(129(211)155-74(14)109(191)151-59-73(13)108(190)170-94(63-178)111(193)152-62-100(186)158-90(47-55-214-18)120(202)172-97(66-181)126(208)177-106(76(16)182)131(213)169-93(58-78-60-150-80-35-22-21-34-79(78)80)123(205)173-96(65-180)125(207)163-84(38-25-29-50-137)116(198)162-87(42-33-54-149-134(145)146)117(199)161-83(37-24-28-49-136)115(197)159-81(107(140)189)36-23-27-48-135)175-121(203)88(43-45-98(139)184)160-110(192)75(15)154-113(195)86(41-32-53-148-133(143)144)165-127(209)103(70(9)10)174-124(206)92(57-68(5)6)168-119(201)89(44-46-101(187)188)164-114(196)82(40-31-52-147-132(141)142)157-99(185)61-153-112(194)95(64-179)171-122(204)91(56-67(3)4)167-118(200)85(39-26-30-51-138)166-130(212)105(72(12)20-2)176-128(210)102(69(7)8)156-77(17)183/h21-22,34-35,60,67-76,81-97,102-106,150,178-182H,19-20,23-33,36-59,61-66,135-138H2,1-18H3,(H2,139,184)(H2,140,189)(H,151,191)(H,152,193)(H,153,194)(H,154,195)(H,155,211)(H,156,183)(H,157,185)(H,158,186)(H,159,197)(H,160,192)(H,161,199)(H,162,198)(H,163,207)(H,164,196)(H,165,209)(H,166,212)(H,167,200)(H,168,201)(H,169,213)(H,170,190)(H,171,204)(H,172,202)(H,173,205)(H,174,206)(H,175,203)(H,176,210)(H,177,208)(H,187,188)(H4,141,142,147)(H4,143,144,148)(H4,145,146,149)/t71-,72-,73-,74-,75-,76+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-/m0/s1
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| InChIKey |
CGCLVPSJRSZKQQ-OEQBFNACSA-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