General Information of the Compound
| Compound ID |
CP0502369
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| Compound Name |
2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]adamantane-2-carboxylic acid
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| Synonyms |
CHEMBL507382
H-Arg-Arg-Pro-Tyr-Ile-Aac-OH
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| Structure |
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| Formula |
C43H68N12O8
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| Molecular Weight |
881.093
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O
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| InChI |
InChI=1S/C43H68N12O8/c1-3-23(2)34(38(60)54-43(40(62)63)27-18-25-17-26(20-27)21-28(43)19-25)53-36(58)32(22-24-10-12-29(56)13-11-24)52-37(59)33-9-6-16-55(33)39(61)31(8-5-15-50-42(47)48)51-35(57)30(44)7-4-14-49-41(45)46/h10-13,23,25-28,30-34,56H,3-9,14-22,44H2,1-2H3,(H,51,57)(H,52,59)(H,53,58)(H,54,60)(H,62,63)(H4,45,46,49)(H4,47,48,50)/t23-,25?,26?,27?,28?,30-,31-,32-,33-,34-,43?/m0/s1
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| InChIKey |
CMCIRTPGPAKLJS-YTNDVNQYSA-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
Clinical Information about the Compound