General Information of the Compound
| Compound ID |
CP0496398
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[(2R)-2-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3-oxopropyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
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| Structure |
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| Formula |
C59H74N14O10
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| Molecular Weight |
1139.329
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(O)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C59H74N14O10/c1-34(2)52(58(82)67-35(3)54(78)71-47(27-41-31-62-33-65-41)59(83)73-23-13-20-48(73)49(74)28-51(76)68-44(53(60)77)24-38-16-9-6-10-17-38)72-55(79)36(4)66-56(80)45(25-39-29-63-43-19-12-11-18-42(39)43)70-57(81)46(26-40-30-61-32-64-40)69-50(75)22-21-37-14-7-5-8-15-37/h5-12,14-19,29-36,44-49,52,63,74H,13,20-28H2,1-4H3,(H2,60,77)(H,61,64)(H,62,65)(H,66,80)(H,67,82)(H,68,76)(H,69,75)(H,70,81)(H,71,78)(H,72,79)/t35-,36-,44-,45-,46-,47-,48+,49?,52-/m0/s1
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| InChIKey |
SIWWBMPDKOPPFT-BKYWFOEMSA-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