General Information of the Compound
| Compound ID |
CP0479655
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]-prop-2-enylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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 |
C75H116N22O15
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| Molecular Weight |
1565.892
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC=C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N(CC=C)C(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C75H116N22O15/c1-6-9-23-51(70(108)96-37-18-28-57(96)69(107)93-55(73(111)112)40-46-21-11-10-12-22-46)90-67(105)56-27-17-36-94(56)61(99)43-84-62(100)49(24-13-14-32-76)88-66(104)54(41-47-42-81-44-85-47)92-63(101)48(20-7-2)87-65(103)53(39-45(4)5)91-64(102)50(25-15-33-82-74(77)78)89-68(106)58-29-19-38-97(58)72(110)59(26-16-34-83-75(79)80)95(35-8-3)71(109)52-30-31-60(98)86-52/h7-8,10-12,21-22,42,44-45,48-59H,2-3,6,9,13-20,23-41,43,76H2,1,4-5H3,(H,81,85)(H,84,100)(H,86,98)(H,87,103)(H,88,104)(H,89,106)(H,90,105)(H,91,102)(H,92,101)(H,93,107)(H,111,112)(H4,77,78,82)(H4,79,80,83)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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| InChIKey |
VEBLPELNJXNLNT-FKYUKEMUSA-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