General Information of the Compound
| Compound ID |
CP0456311
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| Compound Name |
(2S)-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]propanoic acid
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| Structure |
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| Formula |
C35H58N12O8
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| Molecular Weight |
774.925
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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)N[C@@H](C)C(O)=O
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| InChI |
InChI=1S/C35H58N12O8/c1-4-19(2)27(31(52)43-20(3)33(54)55)46-29(50)25(18-21-11-13-22(48)14-12-21)45-30(51)26-10-7-17-47(26)32(53)24(9-6-16-42-35(39)40)44-28(49)23(36)8-5-15-41-34(37)38/h11-14,19-20,23-27,48H,4-10,15-18,36H2,1-3H3,(H,43,52)(H,44,49)(H,45,51)(H,46,50)(H,54,55)(H4,37,38,41)(H4,39,40,42)/t19-,20-,23-,24-,25-,26-,27-/m0/s1
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| InChIKey |
MUUUGJBYOYXOHN-MTSFBONFSA-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