General Information of the Compound
| Compound ID |
CP0110348
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| Compound Name |
(S)-1-((S)-2-((S)-2-(2-((S)-2-((S)-2-((S)-2-((S)-3-(1H-imidazol-5-yl)-2-((S)-2-oxopyrrolidine-5-carboxamido)propanamido)-3-(1H-indol-2-yl)propanamido)-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido)acetamido)-4-methylpentanamido)-5-(diaminomethylene
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| Structure |
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| Formula |
C53H72N16O12
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| Molecular Weight |
1125.259
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O
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| InChI |
InChI=1S/C53H72N16O12/c1-28(2)19-37(48(77)64-36(9-5-17-58-53(55)56)52(81)69-18-6-10-42(69)45(54)74)63-44(73)25-59-46(75)38(20-29-11-13-33(71)14-12-29)65-51(80)41(26-70)68-50(79)39(22-31-21-30-7-3-4-8-34(30)61-31)67-49(78)40(23-32-24-57-27-60-32)66-47(76)35-15-16-43(72)62-35/h3-4,7-8,11-14,21,24,27-28,35-42,61,70-71H,5-6,9-10,15-20,22-23,25-26H2,1-2H3,(H2,54,74)(H,57,60)(H,59,75)(H,62,72)(H,63,73)(H,64,77)(H,65,80)(H,66,76)(H,67,78)(H,68,79)(H4,55,56,58)/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
WNZHRRNVSJJMRG-BXXNOCLASA-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