General Information of the Compound
| Compound ID |
CP0381578
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| Compound Name |
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[[4-[4-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamoyl]phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C66H84N10O8
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| Molecular Weight |
1145.46
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)NC(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
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| InChI |
InChI=1S/C66H84N10O8/c1-39(67-3)59(77)71-55(43-17-7-5-8-18-43)65(83)75-35-15-25-53(75)63(81)73-57-49-23-13-11-21-47(49)37-51(57)69-61(79)45-31-27-41(28-32-45)42-29-33-46(34-30-42)62(80)70-52-38-48-22-12-14-24-50(48)58(52)74-64(82)54-26-16-36-76(54)66(84)56(44-19-9-6-10-20-44)72-60(78)40(2)68-4/h11-14,21-24,27-34,39-40,43-44,51-58,67-68H,5-10,15-20,25-26,35-38H2,1-4H3,(H,69,79)(H,70,80)(H,71,77)(H,72,78)(H,73,81)(H,74,82)/t39-,40-,51+,52+,53-,54-,55-,56-,57-,58-/m0/s1
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| InChIKey |
YBAFWCPACTWOJZ-DEIQMJFBSA-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