General Information of the Compound
| Compound ID |
CP0418970
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| Compound Name |
(3S)-4-[[(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-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C141H222N40O38S
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| Molecular Weight |
3117.636
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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](Cc1ccccc1)C(=O)N[C@@H](C)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/C141H222N40O38S/c1-16-75(10)113(179-108(189)66-155-120(200)102(63-109(190)191)174-135(215)104(67-182)176-119(199)88(145)62-84-65-152-70-156-84)139(219)175-98(58-80-28-18-17-19-29-80)129(209)160-77(12)116(196)169-103(64-110(192)193)133(213)178-106(69-184)136(216)173-101(61-83-39-45-87(187)46-40-83)132(212)177-105(68-183)134(214)164-93(34-27-54-154-141(150)151)126(206)171-99(59-81-35-41-85(185)42-36-81)130(210)163-92(33-26-53-153-140(148)149)124(204)161-89(30-20-23-50-142)122(202)165-94(47-48-107(146)188)127(207)166-95(49-55-220-15)121(201)158-79(14)118(198)180-111(73(6)7)137(217)167-91(32-22-25-52-144)123(203)162-90(31-21-24-51-143)125(205)172-100(60-82-37-43-86(186)44-38-82)131(211)170-97(57-72(4)5)128(208)159-76(11)115(195)157-78(13)117(197)181-112(74(8)9)138(218)168-96(114(147)194)56-71(2)3/h17-19,28-29,35-46,65,70-79,88-106,111-113,182-187H,16,20-27,30-34,47-64,66-69,142-145H2,1-15H3,(H2,146,188)(H2,147,194)(H,152,156)(H,155,200)(H,157,195)(H,158,201)(H,159,208)(H,160,209)(H,161,204)(H,162,203)(H,163,210)(H,164,214)(H,165,202)(H,166,207)(H,167,217)(H,168,218)(H,169,196)(H,170,211)(H,171,206)(H,172,205)(H,173,216)(H,174,215)(H,175,219)(H,176,199)(H,177,212)(H,178,213)(H,179,189)(H,180,198)(H,181,197)(H,190,191)(H,192,193)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77-,78-,79-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-/m0/s1
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| InChIKey |
CDKYNPBQTFVHCK-CZZUANFNSA-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