General Information of the Compound
| Compound ID |
CP0558934
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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| Structure |
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| Formula |
C71H101N17O15S
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| Molecular Weight |
1464.76
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
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| InChI |
InChI=1S/C71H101N17O15S/c1-7-26-86-27-13-17-48(86)39-77-63(93)50-31-45(33-56(102-5)61(50)103-6)16-15-30-104-57-36-59(91)88(69(57)99)28-11-9-10-20-58(90)81-52(34-46-37-74-40-78-46)65(95)80-43(4)62(92)85-60(42(3)8-2)67(97)83-53(32-44-21-23-49(89)24-22-44)68(98)87-29-14-19-55(87)66(96)82-51(18-12-25-76-71(72)73)64(94)84-54(70(100)101)35-47-38-75-41-79-47/h7,21-24,31,33,37-38,40-43,48,51-55,57,60,89H,1,8-20,25-30,32,34-36,39H2,2-6H3,(H,74,78)(H,75,79)(H,77,93)(H,80,95)(H,81,90)(H,82,96)(H,83,97)(H,84,94)(H,85,92)(H,100,101)(H4,72,73,76)/t42-,43-,48-,51-,52-,53-,54-,55-,57?,60-/m0/s1
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| InChIKey |
NAZPPIPSJUCMAI-GGQJSIIWSA-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