General Information of the Compound
| Compound ID |
CP0572828
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,5S,8S,11S,13Z,16S)-8-(4-aminobutyl)-16-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2-(hydroxymethyl)-5-(1H-imidazol-5-ylmethyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C70H106N22O16
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| Molecular Weight |
1511.756
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C\C=C/C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C70H106N22O16/c1-2-3-18-46(65(104)92-34-15-26-54(92)64(103)88-50(68(107)108)35-40-16-5-4-6-17-40)86-63(102)53-25-14-33-91(53)66(105)47-21-8-7-19-42(58(97)89-51(38-93)61(100)87-49(36-41-37-76-39-79-41)60(99)82-43(57(96)84-47)20-9-10-29-71)81-56(95)44(22-11-30-77-69(72)73)83-62(101)52-24-13-32-90(52)67(106)48(23-12-31-78-70(74)75)85-59(98)45-27-28-55(94)80-45/h4-8,16-17,37,39,42-54,93H,2-3,9-15,18-36,38,71H2,1H3,(H,76,79)(H,80,94)(H,81,95)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,86,102)(H,87,100)(H,88,103)(H,89,97)(H,107,108)(H4,72,73,77)(H4,74,75,78)/b8-7-/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
JZBONFUEVVGEEP-DGQINKMXSA-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