General Information of the Compound
| Compound ID |
CP0474487
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| Compound Name |
(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C136H220N40O39S
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| Molecular Weight |
3071.564
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C136H220N40O39S/c1-17-70(10)107(173-102(185)61-150-115(196)96(58-103(186)187)168-129(210)98(62-177)170-114(195)83(140)57-79-60-147-65-151-79)133(214)155-74(14)113(194)176-108(75(15)180)134(215)169-97(59-104(188)189)127(208)172-100(64-179)130(211)167-95(56-78-35-41-82(183)42-36-78)126(207)171-99(63-178)128(209)159-88(30-25-50-149-136(145)146)121(202)165-93(54-76-31-37-80(181)38-32-76)124(205)158-87(29-24-49-148-135(143)144)119(200)156-84(26-18-21-46-137)117(198)160-89(43-44-101(141)184)122(203)161-90(45-51-216-16)116(197)153-73(13)112(193)174-105(68(6)7)131(212)162-86(28-20-23-48-139)118(199)157-85(27-19-22-47-138)120(201)166-94(55-77-33-39-81(182)40-34-77)125(206)164-92(53-67(4)5)123(204)154-71(11)110(191)152-72(12)111(192)175-106(69(8)9)132(213)163-91(109(142)190)52-66(2)3/h31-42,60,65-75,83-100,105-108,177-183H,17-30,43-59,61-64,137-140H2,1-16H3,(H2,141,184)(H2,142,190)(H,147,151)(H,150,196)(H,152,191)(H,153,197)(H,154,204)(H,155,214)(H,156,200)(H,157,199)(H,158,205)(H,159,209)(H,160,198)(H,161,203)(H,162,212)(H,163,213)(H,164,206)(H,165,202)(H,166,201)(H,167,211)(H,168,210)(H,169,215)(H,170,195)(H,171,207)(H,172,208)(H,173,185)(H,174,193)(H,175,192)(H,176,194)(H,186,187)(H,188,189)(H4,143,144,148)(H4,145,146,149)/t70-,71-,72-,73-,74-,75+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,105-,106-,107-,108-/m0/s1
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| InChIKey |
XGTDJMPXKAFCGT-YVWMYBRYSA-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