General Information of the Compound
| Compound ID |
CP0528064
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,16E,19S)-19-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-14-(2-nitrophenyl)sulfonyl-3,6,9,20-tetraoxo-1,4,7,10,14-pentazacycloicos-16-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C75H114N22O20S
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| Molecular Weight |
1675.938
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(C\C=C\C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)S(=O)(=O)c1ccccc1[N+]([O-])=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C75H114N22O20S/c1-4-5-21-52(72(111)96-38-18-28-58(96)71(110)92-54(73(112)113)41-45-19-7-6-8-20-45)90-70(109)57-27-17-37-95(57)61(100)42-83-62(101)46(22-11-13-33-76)85-67(106)51-32-39-94(118(116,117)59-29-10-9-26-56(59)97(114)115)36-14-12-23-47(86-64(103)48(24-15-34-81-74(77)78)88-66(105)50-30-31-60(99)84-50)63(102)87-49(25-16-35-82-75(79)80)65(104)91-53(40-44(2)3)68(107)93-55(43-98)69(108)89-51/h6-10,12,14,19-20,26,29,44,46-55,57-58,98H,4-5,11,13,15-18,21-25,27-28,30-43,76H2,1-3H3,(H,83,101)(H,84,99)(H,85,106)(H,86,103)(H,87,102)(H,88,105)(H,89,108)(H,90,109)(H,91,104)(H,92,110)(H,93,107)(H,112,113)(H4,77,78,81)(H4,79,80,82)/b14-12+/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,57-,58-/m0/s1
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| InChIKey |
QYBNICXPNMLMCH-JUHJQKASSA-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