General Information of the Compound
| Compound ID |
CP0413908
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
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| Structure |
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| Formula |
C45H59N11O6
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| Molecular Weight |
850.038
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| Canonical SMILES |
CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C45H59N11O6/c1-27(2)26-56(55-44(61)39(52-41(58)28(3)47)23-31-25-50-35-18-10-8-16-33(31)35)45(62)54-38(22-30-24-49-34-17-9-7-15-32(30)34)43(60)53-37(21-29-13-5-4-6-14-29)42(59)51-36(40(48)57)19-11-12-20-46/h4-10,13-18,24-25,27-28,36-39,49-50H,11-12,19-23,26,46-47H2,1-3H3,(H2,48,57)(H,51,59)(H,52,58)(H,53,60)(H,54,62)(H,55,61)/t28-,36-,37+,38-,39+/m0/s1
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| InChIKey |
YKPQXPGWURDARD-IMWSGGQMSA-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