General Information of the Compound
| Compound ID |
CP0393940
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S,5S,8S,11S,14S,16Z)-1-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-11-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclooctadec-16-ene-14-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C70H105N21O16
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| Molecular Weight |
1496.741
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C\C=C/CN([C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=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/C70H105N21O16/c1-4-5-18-45(65(103)89-31-14-23-53(89)64(102)86-49(68(106)107)34-41-16-7-6-8-17-41)83-62(100)51-22-13-30-88(51)56(94)37-78-57(95)43-19-9-10-29-90(67(105)54-24-15-32-91(54)66(104)46(20-11-27-76-69(71)72)82-58(96)44-25-26-55(93)80-44)52(21-12-28-77-70(73)74)63(101)85-47(33-40(2)3)59(97)87-50(38-92)61(99)84-48(60(98)81-43)35-42-36-75-39-79-42/h6-10,16-17,36,39-40,43-54,92H,4-5,11-15,18-35,37-38H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,98)(H,82,96)(H,83,100)(H,84,99)(H,85,101)(H,86,102)(H,87,97)(H,106,107)(H4,71,72,76)(H4,73,74,77)/b10-9-/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
DCCIIPBSVUGUTP-FPCWHXEGSA-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