General Information of the Compound
| Compound ID |
CP0467327
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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-oxo-3-phenylpropan-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]propanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C142H224N40O38S
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| Molecular Weight |
3131.663
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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](C)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/C142H224N40O38S/c1-17-75(10)113(179-108(190)67-156-121(201)103(64-109(191)192)170-117(197)77(12)159-120(200)89(146)63-85-66-153-70-157-85)139(219)175-102(59-81-29-19-18-20-30-81)134(214)182-114(80(15)185)140(220)176-104(65-110(193)194)133(213)178-106(69-184)136(216)174-101(62-84-40-46-88(188)47-41-84)132(212)177-105(68-183)135(215)165-94(35-28-55-155-142(151)152)127(207)172-99(60-82-36-42-86(186)43-37-82)130(210)164-93(34-27-54-154-141(149)150)125(205)162-90(31-21-24-51-143)123(203)166-95(48-49-107(147)189)128(208)167-96(50-56-221-16)122(202)160-79(14)119(199)180-111(73(6)7)137(217)168-92(33-23-26-53-145)124(204)163-91(32-22-25-52-144)126(206)173-100(61-83-38-44-87(187)45-39-83)131(211)171-98(58-72(4)5)129(209)161-76(11)116(196)158-78(13)118(198)181-112(74(8)9)138(218)169-97(115(148)195)57-71(2)3/h18-20,29-30,36-47,66,70-80,89-106,111-114,183-188H,17,21-28,31-35,48-65,67-69,143-146H2,1-16H3,(H2,147,189)(H2,148,195)(H,153,157)(H,156,201)(H,158,196)(H,159,200)(H,160,202)(H,161,209)(H,162,205)(H,163,204)(H,164,210)(H,165,215)(H,166,203)(H,167,208)(H,168,217)(H,169,218)(H,170,197)(H,171,211)(H,172,207)(H,173,206)(H,174,216)(H,175,219)(H,176,220)(H,177,212)(H,178,213)(H,179,190)(H,180,199)(H,181,198)(H,182,214)(H,191,192)(H,193,194)(H4,149,150,154)(H4,151,152,155)/t75-,76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1
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| InChIKey |
SLICYIBFQNVPIC-RAFVCPONSA-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