General Information of the Compound
| Compound ID |
CP0954274
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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,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-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]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]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 |
C141H248N44O36S
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| Molecular Weight |
3167.874
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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)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)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)CC
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| InChI |
InChI=1S/C141H248N44O36S/c1-19-77(12)111(184-128(211)95(47-50-104(147)190)167-116(199)81(16)162-119(202)92(45-35-60-156-140(151)152)173-135(218)110(76(10)11)182-131(214)99(64-74(6)7)177-126(209)96(49-52-108(195)196)172-120(203)87(44-34-59-155-139(149)150)164-105(191)69-161-118(201)101(70-186)179-129(212)98(63-73(4)5)176-125(208)91(43-28-33-58-146)174-138(221)113(79(14)21-3)185-136(219)109(75(8)9)163-82(17)189)134(217)159-66-80(15)115(198)183-112(78(13)20-2)137(220)175-94(48-51-107(193)194)117(200)160-68-106(192)165-97(53-62-222-18)127(210)180-102(71-187)132(215)171-90(42-27-32-57-145)124(207)178-100(65-83-67-158-85-38-23-22-37-84(83)85)130(213)181-103(72-188)133(216)170-89(41-26-31-56-144)122(205)169-93(46-36-61-157-141(153)154)123(206)168-88(40-25-30-55-143)121(204)166-86(114(148)197)39-24-29-54-142/h22-23,37-38,67,73-81,86-103,109-113,158,186-188H,19-21,24-36,39-66,68-72,142-146H2,1-18H3,(H2,147,190)(H2,148,197)(H,159,217)(H,160,200)(H,161,201)(H,162,202)(H,163,189)(H,164,191)(H,165,192)(H,166,204)(H,167,199)(H,168,206)(H,169,205)(H,170,216)(H,171,215)(H,172,203)(H,173,218)(H,174,221)(H,175,220)(H,176,208)(H,177,209)(H,178,207)(H,179,212)(H,180,210)(H,181,213)(H,182,214)(H,183,198)(H,184,211)(H,185,219)(H,193,194)(H,195,196)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t77-,78-,79-,80-,81-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,109-,110-,111-,112-,113-/m0/s1
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| InChIKey |
VMFQOLNFGACOTR-UCIVQRNKSA-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