General Information of the Compound
| Compound ID |
CP0319208
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| Compound Name |
(S)-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-Carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-3-[(S)-2-((S)-2-diphenylacetylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-succinamic acid
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| Structure |
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| Formula |
C62H73N7O10
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| Molecular Weight |
1076.305
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C62H73N7O10/c1-7-38(5)53(59(75)66-49(62(78)79)34-44-36-63-46-32-22-21-31-45(44)46)68-60(76)54(39(6)8-2)67-57(73)48(35-50(70)71)64-56(72)47(33-37(3)4)65-61(77)55(51(40-23-13-9-14-24-40)41-25-15-10-16-26-41)69-58(74)52(42-27-17-11-18-28-42)43-29-19-12-20-30-43/h9-32,36-39,47-49,51-55,63H,7-8,33-35H2,1-6H3,(H,64,72)(H,65,77)(H,66,75)(H,67,73)(H,68,76)(H,69,74)(H,70,71)(H,78,79)/t38-,39-,47-,48-,49-,53-,54-,55-/m0/s1
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| InChIKey |
MGBWTRZYKAIUGT-UEAASAEHSA-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