General Information of the Compound
| Compound ID |
CP0467322
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| Compound Name |
(3S)-4-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-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)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)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/c1-17-75(10)113(182-119(200)79(14)161-129(210)103(64-109(192)193)174-136(217)105(67-184)177-120(201)89(147)63-85-66-154-70-157-85)140(221)175-102(59-81-29-19-18-20-30-81)134(215)183-114(80(15)187)141(222)176-104(65-110(194)195)133(214)179-107(69-186)137(218)173-101(62-84-40-46-88(190)47-41-84)132(213)178-106(68-185)135(216)165-94(35-28-55-156-143(152)153)126(207)171-99(60-82-36-42-86(188)43-37-82)130(211)164-93(34-27-54-155-142(150)151)124(205)162-90(31-21-24-51-144)122(203)166-95(48-49-108(148)191)127(208)167-96(50-56-223-16)121(202)159-78(13)118(199)180-111(73(6)7)138(219)168-92(33-23-26-53-146)123(204)163-91(32-22-25-52-145)125(206)172-100(61-83-38-44-87(189)45-39-83)131(212)170-98(58-72(4)5)128(209)160-76(11)116(197)158-77(12)117(198)181-112(74(8)9)139(220)169-97(115(149)196)57-71(2)3/h18-20,29-30,36-47,66,70-80,89-107,111-114,184-190H,17,21-28,31-35,48-65,67-69,144-147H2,1-16H3,(H2,148,191)(H2,149,196)(H,154,157)(H,158,197)(H,159,202)(H,160,209)(H,161,210)(H,162,205)(H,163,204)(H,164,211)(H,165,216)(H,166,203)(H,167,208)(H,168,219)(H,169,220)(H,170,212)(H,171,207)(H,172,206)(H,173,218)(H,174,217)(H,175,221)(H,176,222)(H,177,201)(H,178,213)(H,179,214)(H,180,199)(H,181,198)(H,182,200)(H,183,215)(H,192,193)(H,194,195)(H4,150,151,155)(H4,152,153,156)/t75-,76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,111-,112-,113-,114-/m0/s1
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| InChIKey |
VESXOUNWACEMTQ-BNZGLIBKSA-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