General Information of the Compound
| Compound ID |
CP0390355
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C69H115N25O17S2
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| Molecular Weight |
1630.971
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
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| InChI |
InChI=1S/C69H115N25O17S2/c1-35(2)29-44(88-62(106)49-17-10-25-92(49)64(108)43(21-28-113-6)86-60(104)47(33-112)90-54(98)40(14-8-23-78-68(72)73)83-53(97)39(13-7-22-77-67(70)71)84-55(99)42-19-20-51(96)82-42)57(101)87-45(30-38-31-76-34-80-38)58(102)89-46(32-95)59(103)85-41(15-9-24-79-69(74)75)56(100)91-52(36(3)4)65(109)93-26-11-16-48(93)61(105)81-37(5)63(107)94-27-12-18-50(94)66(110)111/h31,34-37,39-50,52,95,112H,7-30,32-33H2,1-6H3,(H,76,80)(H,81,105)(H,82,96)(H,83,97)(H,84,99)(H,85,103)(H,86,104)(H,87,101)(H,88,106)(H,89,102)(H,90,98)(H,91,100)(H,110,111)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t37-,39-,40-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-,52-/m0/s1
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| InChIKey |
FBDOMMWHVDUYNC-WZVMVPNUSA-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