General Information of the Compound
| Compound ID |
CP0492485
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| Compound Name |
(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C59H78N12O17S2
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| Molecular Weight |
1291.474
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)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(O)=O
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| InChI |
InChI=1S/C59H78N12O17S2/c1-31(72)49(70-50(78)37(61)20-21-47(74)75)58(86)71-23-9-15-46(71)57(85)67-43(27-48(76)77)55(83)68-44(29-89)56(84)65-40(24-32-10-3-2-4-11-32)52(80)66-42(26-34-28-62-38-13-6-5-12-36(34)38)54(82)63-39(14-7-8-22-60)51(79)64-41(25-33-16-18-35(73)19-17-33)53(81)69-45(30-90)59(87)88/h2-6,10-13,16-19,28,31,37,39-46,49,62,72-73,89-90H,7-9,14-15,20-27,29-30,60-61H2,1H3,(H,63,82)(H,64,79)(H,65,84)(H,66,80)(H,67,85)(H,68,83)(H,69,81)(H,70,78)(H,74,75)(H,76,77)(H,87,88)/t31-,37+,39+,40+,41+,42+,43+,44+,45+,46-,49+/m1/s1
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| InChIKey |
NZHGVSXUXPUSSW-MOKIQISBSA-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