General Information of the Compound
| Compound ID |
CP0498544
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| Compound Name |
(2S)-N-[(2S)-1-amino-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C63H68N10O12S
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| Molecular Weight |
1189.362
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)\N=C(\S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(N)=O
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| InChI |
InChI=1S/C63H68N10O12S/c1-4-5-16-47(54(64)76)69-58(80)50-18-11-26-72(50)60(82)51-19-12-27-73(51)59(81)49(28-36-13-7-6-8-14-36)71-57(79)48(29-37-33-65-46-17-10-9-15-41(37)46)70-56(78)34(2)66-55(77)35(3)67-62(86)68-38-20-23-43-42(30-38)61(83)85-63(43)44-24-21-39(74)31-52(44)84-53-32-40(75)22-25-45(53)63/h6-10,13-15,17,20-25,30-35,47-51,65,74-75H,4-5,11-12,16,18-19,26-29H2,1-3H3,(H2,64,76)(H,66,77)(H,69,80)(H,70,78)(H,71,79)(H2,67,68,86)/t34-,35-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
CHQSJDBGTBPIGO-WSZGNKRXSA-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