General Information of the Compound
| Compound ID |
CP0954308
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| Compound Name |
(S)-6-amino-2-((S)-2-((S)-2-((2S,3R)-2-amino-3-hydroxybutanamido)-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanamido)-N-((S)-1-((R)-1-amino-3-mercapto-1-oxopropan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)hexanamide
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| Formula |
C44H56N10O8S
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| Molecular Weight |
885.061
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| Canonical SMILES |
C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C44H56N10O8S/c1-24(55)38(46)44(62)53-36(20-27-22-49-32-11-5-3-9-30(27)32)43(61)52-35(19-26-21-48-31-10-4-2-8-29(26)31)42(60)50-33(12-6-7-17-45)40(58)51-34(18-25-13-15-28(56)16-14-25)41(59)54-37(23-63)39(47)57/h2-5,8-11,13-16,21-22,24,33-38,48-49,55-56,63H,6-7,12,17-20,23,45-46H2,1H3,(H2,47,57)(H,50,60)(H,51,58)(H,52,61)(H,53,62)(H,54,59)/t24-,33+,34+,35+,36+,37+,38+/m1/s1
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| InChIKey |
SNCOVCAGNAHMOR-GVKIOOOMSA-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