General Information of the Compound
| Compound ID |
CP0417357
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-acetyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C57H80N16O11
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| Molecular Weight |
1165.368
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C57H80N16O11/c1-32(2)25-42(69-52(81)44(27-35-15-8-5-9-16-35)71-54(83)46-29-36-20-21-38(75)28-37(36)31-73(46)33(3)74)50(79)70-43(26-34-13-6-4-7-14-34)51(80)67-40(18-11-23-65-57(62)63)55(84)72-24-12-19-45(72)53(82)66-39(17-10-22-64-56(60)61)49(78)68-41(48(59)77)30-47(58)76/h4-9,13-16,20-21,28,32,39-46,75H,10-12,17-19,22-27,29-31H2,1-3H3,(H2,58,76)(H2,59,77)(H,66,82)(H,67,80)(H,68,78)(H,69,81)(H,70,79)(H,71,83)(H4,60,61,64)(H4,62,63,65)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
UHXSTTRUCZHDJW-QVWIHFFISA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2