General Information of the Compound
| Compound ID |
CP0954275
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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)-3-[[(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]-2-methyl-3-oxopropyl]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 |
C135H237N43O36S
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| Molecular Weight |
3070.713
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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)NC[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/C135H237N43O36S/c1-19-72(11)105(128(210)153-59-74(13)109(191)152-60-75(14)110(192)171-95(64-179)112(194)154-63-101(187)159-91(47-55-215-18)121(203)173-98(67-182)127(209)178-107(77(16)183)132(214)170-94(58-79-61-151-81-35-22-21-34-80(79)81)124(206)174-97(66-181)126(208)164-85(38-25-29-50-138)117(199)163-88(42-33-54-150-135(146)147)118(200)162-84(37-24-28-49-137)116(198)160-82(108(141)190)36-23-27-48-136)176-122(204)89(43-45-99(140)185)161-111(193)76(15)156-114(196)87(41-32-53-149-134(144)145)166-129(211)104(71(9)10)175-125(207)93(57-69(5)6)169-120(202)90(44-46-102(188)189)165-115(197)83(40-31-52-148-133(142)143)158-100(186)62-155-113(195)96(65-180)172-123(205)92(56-68(3)4)168-119(201)86(39-26-30-51-139)167-131(213)106(73(12)20-2)177-130(212)103(70(7)8)157-78(17)184/h21-22,34-35,61,68-77,82-98,103-107,151,179-183H,19-20,23-33,36-60,62-67,136-139H2,1-18H3,(H2,140,185)(H2,141,190)(H,152,191)(H,153,210)(H,154,194)(H,155,195)(H,156,196)(H,157,184)(H,158,186)(H,159,187)(H,160,198)(H,161,193)(H,162,200)(H,163,199)(H,164,208)(H,165,197)(H,166,211)(H,167,213)(H,168,201)(H,169,202)(H,170,214)(H,171,192)(H,172,205)(H,173,203)(H,174,206)(H,175,207)(H,176,204)(H,177,212)(H,178,209)(H,188,189)(H4,142,143,148)(H4,144,145,149)(H4,146,147,150)/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-/m0/s1
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| InChIKey |
GRGVVCWSRFWQPT-LFEHRRMXSA-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