General Information of the Compound
| Compound ID |
CP0954515
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| Compound Name |
(S)-2-((S)-1-((S)-2-((S)-1-(2-((S)-6-amino-2-((S)-2-((S)-2-amino-3-hydroxypropanamido)-3-(1H-imidazol-5-yl)propanamido)hexanamido)acetyl)pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(4-(benzyloxy)phenyl)propanoic acid
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| Structure |
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| Formula |
C49H69N11O11
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| Molecular Weight |
988.157
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
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| InChI |
InChI=1S/C49H69N11O11/c1-2-3-13-37(48(68)60-23-10-16-41(60)47(67)58-39(49(69)70)24-31-17-19-34(20-18-31)71-29-32-11-5-4-6-12-32)56-46(66)40-15-9-22-59(40)42(62)27-53-44(64)36(14-7-8-21-50)55-45(65)38(25-33-26-52-30-54-33)57-43(63)35(51)28-61/h4-6,11-12,17-20,26,30,35-41,61H,2-3,7-10,13-16,21-25,27-29,50-51H2,1H3,(H,52,54)(H,53,64)(H,55,65)(H,56,66)(H,57,63)(H,58,67)(H,69,70)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
HRBZSXSITUZGIG-IFLLZMBLSA-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