General Information of the Compound
| Compound ID |
CP0172585
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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-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)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 |
C75H105N23O18
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| Molecular Weight |
1616.808
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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](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C75H105N23O18/c1-38(2)24-46(76)74(116)98-23-11-17-58(98)73(115)96-56(32-61(79)103)70(112)91-51(27-41-18-20-44(100)21-19-41)67(109)94-54(30-59(77)101)69(111)92-52(28-42-33-85-47-15-9-8-14-45(42)47)68(110)95-55(31-60(78)102)71(113)97-57(36-99)72(114)93-53(29-43-34-83-37-87-43)64(106)86-35-62(104)88-50(25-39(3)4)66(108)89-48(16-10-22-84-75(81)82)65(107)90-49(63(80)105)26-40-12-6-5-7-13-40/h5-9,12-15,18-21,33-34,37-39,46,48-58,85,99-100H,10-11,16-17,22-32,35-36,76H2,1-4H3,(H2,77,101)(H2,78,102)(H2,79,103)(H2,80,105)(H,83,87)(H,86,106)(H,88,104)(H,89,108)(H,90,107)(H,91,112)(H,92,111)(H,93,114)(H,94,109)(H,95,110)(H,96,115)(H,97,113)(H4,81,82,84)/t46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
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| InChIKey |
AAIHCJSDZWIIQR-IOCMDPNHSA-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