General Information of the Compound
| Compound ID |
CP0383233
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C92H139N31O20
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| Molecular Weight |
1999.321
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
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| InChI |
InChI=1S/C92H139N31O20/c1-47(2)36-66(78(132)110-46-72(126)113-67(37-48(3)4)82(136)111-49(5)76(130)119-65(88(142)143)30-19-35-105-92(100)101)120-80(134)62(26-14-15-31-93)117-85(139)71(41-74(128)129)114-73(127)45-109-77(131)61(27-16-32-102-89(94)95)115-84(138)69(39-53-43-107-59-24-12-9-21-56(53)59)121-81(135)63(28-17-33-103-90(96)97)116-79(133)64(29-18-34-104-91(98)99)118-87(141)75(50(6)124)123-86(140)70(40-54-44-108-60-25-13-10-22-57(54)60)122-83(137)68(112-51(7)125)38-52-42-106-58-23-11-8-20-55(52)58/h8-13,20-25,42-44,47-50,61-71,75,106-108,124H,14-19,26-41,45-46,93H2,1-7H3,(H,109,131)(H,110,132)(H,111,136)(H,112,125)(H,113,126)(H,114,127)(H,115,138)(H,116,133)(H,117,139)(H,118,141)(H,119,130)(H,120,134)(H,121,135)(H,122,137)(H,123,140)(H,128,129)(H,142,143)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t49-,50+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-/m0/s1
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| InChIKey |
LLRWJXJQZPQPFC-OTJDKZKGSA-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