General Information of the Compound
| Compound ID |
CP0490405
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| Compound Name |
(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-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 |
C55H78N12O17S2
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| Molecular Weight |
1243.43
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C55H78N12O17S2/c1-27(2)44(55(83)84)65-52(80)40(26-86)64-48(76)36(21-29-13-15-31(69)16-14-29)60-47(75)35(11-6-7-19-56)59-49(77)37(22-30-24-58-34-10-5-4-9-32(30)34)61-51(79)39(25-85)63-50(78)38(23-43(72)73)62-53(81)41-12-8-20-67(41)54(82)45(28(3)68)66-46(74)33(57)17-18-42(70)71/h4-5,9-10,13-16,24,27-28,33,35-41,44-45,58,68-69,85-86H,6-8,11-12,17-23,25-26,56-57H2,1-3H3,(H,59,77)(H,60,75)(H,61,79)(H,62,81)(H,63,78)(H,64,76)(H,65,80)(H,66,74)(H,70,71)(H,72,73)(H,83,84)/t28-,33+,35+,36+,37+,38+,39+,40+,41-,44+,45+/m1/s1
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| InChIKey |
ADPVHKPBVUVHRH-UXJOBGAXSA-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