General Information of the Compound
| Compound ID |
CP0557343
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(3S)-3-amino-6-(diaminomethylideneamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C41H70N12O8
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| Molecular Weight |
859.087
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)C[C@@H](N)CCCNC(N)=N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C41H70N12O8/c1-22(2)17-30(38(60)61)51-36(58)33(41(5,6)7)52-34(56)29(21-27-23(3)18-26(54)19-24(27)4)50-35(57)31-13-10-16-53(31)37(59)28(12-9-15-48-40(45)46)49-32(55)20-25(42)11-8-14-47-39(43)44/h18-19,22,25,28-31,33,54H,8-17,20-21,42H2,1-7H3,(H,49,55)(H,50,57)(H,51,58)(H,52,56)(H,60,61)(H4,43,44,47)(H4,45,46,48)/t25-,28-,29-,30-,31-,33+/m0/s1
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| InChIKey |
XDMAKXFFNWEQHI-CZNDGZOLSA-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
Protein ID: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2