General Information of the Compound
| Compound ID |
CP0397568
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| Compound Name |
(4S)-4-acetamido-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C71H102N16O22
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| Molecular Weight |
1531.687
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C71H102N16O22/c1-9-36(4)56(67(105)77-46(59(72)97)28-42-19-21-44(92)22-20-42)83-60(98)37(5)75-68(106)57(38(6)89)85-65(103)51(33-88)82-64(102)49(30-43-32-73-34-74-43)78-62(100)47(27-35(2)3)79-66(104)52-17-13-25-86(52)71(109)53-18-14-26-87(53)70(108)50(31-55(95)96)81-63(101)48(29-41-15-11-10-12-16-41)80-69(107)58(39(7)90)84-61(99)45(76-40(8)91)23-24-54(93)94/h10-12,15-16,19-22,32,34-39,45-53,56-58,88-90,92H,9,13-14,17-18,23-31,33H2,1-8H3,(H2,72,97)(H,73,74)(H,75,106)(H,76,91)(H,77,105)(H,78,100)(H,79,104)(H,80,107)(H,81,101)(H,82,102)(H,83,98)(H,84,99)(H,85,103)(H,93,94)(H,95,96)/t36-,37-,38+,39+,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1
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| InChIKey |
QPBYPJKNTKPWHP-XRSOISPESA-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