General Information of the Compound
| Compound ID |
CP0541908
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| Compound Name |
(S)-N-((S)-1-((S)-1-(1-amino-1-oxooctan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-1-((S)-3-(4-hydroxyphenyl)-2-(4-oxo-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-ylamino)butanamido)propanoyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C52H68N8O13
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| Molecular Weight |
1013.159
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| Canonical SMILES |
CCCCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
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| InChI |
InChI=1S/C52H68N8O13/c1-2-3-4-8-16-36(47(53)68)56-48(69)37(25-30-12-6-5-7-13-30)57-49(70)38(27-32-28-54-35-15-10-9-14-34(32)35)58-50(71)40-17-11-24-60(40)52(72)39(26-31-18-20-33(62)21-19-31)55-42(63)22-23-43(64)59-51-46(67)45(66)44(65)41(29-61)73-51/h5-7,9-10,12-15,18-21,28,36-41,44-46,51,54,61-62,65-67H,2-4,8,11,16-17,22-27,29H2,1H3,(H2,53,68)(H,55,63)(H,56,69)(H,57,70)(H,58,71)(H,59,64)/t36?,37-,38-,39-,40-,41+,44+,45-,46+,51+/m0/s1
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| InChIKey |
JXJMDWKQIQPIMH-YEOAHIMYSA-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