General Information of the Compound
| Compound ID |
CP0572827
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S,5S,8S,11S,13Z,16S)-16-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-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 |
C66H96N18O16
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| Molecular Weight |
1397.604
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)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)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C66H96N18O16/c1-4-5-17-43(63(97)84-29-14-23-51(84)62(96)80-47(65(99)100)31-38-15-7-6-8-16-38)77-60(94)49-21-12-27-82(49)53(87)34-71-54(88)40-18-9-10-19-41(55(89)78-45(30-37(2)3)57(91)81-48(35-85)59(93)79-46(58(92)74-40)32-39-33-69-36-72-39)75-61(95)50-22-13-28-83(50)64(98)44(20-11-26-70-66(67)68)76-56(90)42-24-25-52(86)73-42/h6-10,15-16,33,36-37,40-51,85H,4-5,11-14,17-32,34-35H2,1-3H3,(H,69,72)(H,71,88)(H,73,86)(H,74,92)(H,75,95)(H,76,90)(H,77,94)(H,78,89)(H,79,93)(H,80,96)(H,81,91)(H,99,100)(H4,67,68,70)/b10-9-/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
ICPLFHYPGUSENU-WRRBQJLKSA-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