General Information of the Compound
| Compound ID |
CP0903194
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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-guanidino-2-[[(2S)-1-[(2S)-5-guanidino-2-[[(2S)-5-oxotetrahydrofuran-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid
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| Structure |
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| Formula |
C69H107N21O17S
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| Molecular Weight |
1534.812
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)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)NC(=O)[C@@H]1CCC(=O)O1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C69H107N21O17S/c1-39(2)32-46(84-57(95)43(17-9-26-76-68(71)72)81-62(100)51-20-12-29-89(51)65(103)44(18-10-27-77-69(73)74)83-64(102)53-22-23-55(93)107-53)58(96)87-49(37-91)60(98)85-47(34-41-35-75-38-79-41)59(97)80-42(16-7-8-25-70)56(94)78-36-54(92)88-28-11-19-50(88)61(99)82-45(24-31-108-3)66(104)90-30-13-21-52(90)63(101)86-48(67(105)106)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,91H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,94)(H,80,97)(H,81,100)(H,82,99)(H,83,102)(H,84,95)(H,85,98)(H,86,101)(H,87,96)(H,105,106)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
VIGYPTFQIDCVKK-PEWBXTNBSA-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