General Information of the Compound
| Compound ID |
CP0171871
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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]-3-methylbutyl]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 |
C75H109N21O18
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| Molecular Weight |
1592.826
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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](CC(C)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](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C75H109N21O18/c1-38(2)26-46(76)74(114)96-25-13-19-58(96)73(113)94-56(34-61(79)101)70(110)90-52(30-42-20-22-44(98)23-21-42)67(107)92-54(32-59(77)99)69(109)91-53(31-43-35-84-47-17-11-10-16-45(43)47)68(108)93-55(33-60(78)100)71(111)95-57(37-97)72(112)89-50(27-39(3)4)64(104)85-36-62(102)86-51(28-40(5)6)66(106)87-48(18-12-24-83-75(81)82)65(105)88-49(63(80)103)29-41-14-8-7-9-15-41/h7-11,14-17,20-23,35,38-40,46,48-58,84,97-98H,12-13,18-19,24-34,36-37,76H2,1-6H3,(H2,77,99)(H2,78,100)(H2,79,101)(H2,80,103)(H,85,104)(H,86,102)(H,87,106)(H,88,105)(H,89,112)(H,90,110)(H,91,109)(H,92,107)(H,93,108)(H,94,113)(H,95,111)(H4,81,82,83)/t46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
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| InChIKey |
RBJGQTLQBRDUOZ-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