General Information of the Compound
| Compound ID |
CP0172583
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| Compound Name |
(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide
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| Structure |
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| Formula |
C66H99N21O18
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| Molecular Weight |
1474.647
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| Canonical SMILES |
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C66H99N21O18/c1-31(2)21-39(67)65(105)87-20-10-14-49(87)64(104)85-47(27-52(70)92)61(101)81-43(23-35-15-17-37(89)18-16-35)58(98)83-45(25-50(68)90)60(100)82-44(24-36-28-75-40-12-8-7-11-38(36)40)59(99)84-46(26-51(69)91)62(102)86-48(30-88)63(103)78-34(6)55(95)76-29-53(93)79-42(22-32(3)4)57(97)80-41(13-9-19-74-66(72)73)56(96)77-33(5)54(71)94/h7-8,11-12,15-18,28,31-34,39,41-49,75,88-89H,9-10,13-14,19-27,29-30,67H2,1-6H3,(H2,68,90)(H2,69,91)(H2,70,92)(H2,71,94)(H,76,95)(H,77,96)(H,78,103)(H,79,93)(H,80,97)(H,81,101)(H,82,100)(H,83,98)(H,84,99)(H,85,104)(H,86,102)(H4,72,73,74)/t33-,34-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
JXHPTGBMVOWQSC-INQYPNBRSA-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