General Information of the Compound
| Compound ID |
CP0475886
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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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-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-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C143H226N40O39S
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| Molecular Weight |
3161.689
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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)Cc1cn(C)cn1)C(=O)N[C@@H](Cc1ccccc1)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/C143H226N40O39S/c1-17-76(10)114(179-109(192)66-156-121(202)103(64-110(193)194)173-136(217)105(68-184)176-120(201)89(147)63-85-67-183(15)71-157-85)140(221)174-102(59-81-29-19-18-20-30-81)134(215)182-115(80(14)187)141(222)175-104(65-111(195)196)133(214)178-107(70-186)137(218)172-101(62-84-40-46-88(190)47-41-84)132(213)177-106(69-185)135(216)164-94(35-28-55-155-143(152)153)127(208)170-99(60-82-36-42-86(188)43-37-82)130(211)163-93(34-27-54-154-142(150)151)125(206)161-90(31-21-24-51-144)123(204)165-95(48-49-108(148)191)128(209)166-96(50-56-223-16)122(203)159-79(13)119(200)180-112(74(6)7)138(219)167-92(33-23-26-53-146)124(205)162-91(32-22-25-52-145)126(207)171-100(61-83-38-44-87(189)45-39-83)131(212)169-98(58-73(4)5)129(210)160-77(11)117(198)158-78(12)118(199)181-113(75(8)9)139(220)168-97(116(149)197)57-72(2)3/h18-20,29-30,36-47,67,71-80,89-107,112-115,184-190H,17,21-28,31-35,48-66,68-70,144-147H2,1-16H3,(H2,148,191)(H2,149,197)(H,156,202)(H,158,198)(H,159,203)(H,160,210)(H,161,206)(H,162,205)(H,163,211)(H,164,216)(H,165,204)(H,166,209)(H,167,219)(H,168,220)(H,169,212)(H,170,208)(H,171,207)(H,172,218)(H,173,217)(H,174,221)(H,175,222)(H,176,201)(H,177,213)(H,178,214)(H,179,192)(H,180,200)(H,181,199)(H,182,215)(H,193,194)(H,195,196)(H4,150,151,154)(H4,152,153,155)/t76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,112-,113-,114-,115-/m0/s1
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| InChIKey |
PEQQCHXPRHBGBP-GIJPRFPSSA-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