General Information of the Compound
| Compound ID |
CP0502176
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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-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-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C141H224N40O37S
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| Molecular Weight |
3103.653
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)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/C141H224N40O37S/c1-17-75(10)112(178-108(190)66-155-115(194)76(11)158-133(212)104(67-182)175-119(198)89(145)63-85-65-152-70-156-85)138(217)173-102(59-81-29-19-18-20-30-81)132(211)181-113(80(15)185)139(218)174-103(64-109(191)192)131(210)177-106(69-184)135(214)172-101(62-84-40-46-88(188)47-41-84)130(209)176-105(68-183)134(213)164-94(35-28-55-154-141(150)151)125(204)170-99(60-82-36-42-86(186)43-37-82)128(207)163-93(34-27-54-153-140(148)149)123(202)161-90(31-21-24-51-142)121(200)165-95(48-49-107(146)189)126(205)166-96(50-56-219-16)120(199)159-79(14)118(197)179-110(73(6)7)136(215)167-92(33-23-26-53-144)122(201)162-91(32-22-25-52-143)124(203)171-100(61-83-38-44-87(187)45-39-83)129(208)169-98(58-72(4)5)127(206)160-77(12)116(195)157-78(13)117(196)180-111(74(8)9)137(216)168-97(114(147)193)57-71(2)3/h18-20,29-30,36-47,65,70-80,89-106,110-113,182-188H,17,21-28,31-35,48-64,66-69,142-145H2,1-16H3,(H2,146,189)(H2,147,193)(H,152,156)(H,155,194)(H,157,195)(H,158,212)(H,159,199)(H,160,206)(H,161,202)(H,162,201)(H,163,207)(H,164,213)(H,165,200)(H,166,205)(H,167,215)(H,168,216)(H,169,208)(H,170,204)(H,171,203)(H,172,214)(H,173,217)(H,174,218)(H,175,198)(H,176,209)(H,177,210)(H,178,190)(H,179,197)(H,180,196)(H,181,211)(H,191,192)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,110-,111-,112-,113-/m0/s1
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| InChIKey |
UPJDESCBEXPSAF-LQFHJQIPSA-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