General Information of the Compound
| Compound ID |
CP0475615
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C55H78N16O10
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| Molecular Weight |
1123.331
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1)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/C55H78N16O10/c1-31(2)24-41(68-51(79)43(26-33-14-7-4-8-15-33)69-48(76)40-28-34-19-20-36(72)27-35(34)30-64-40)49(77)70-42(25-32-12-5-3-6-13-32)50(78)66-38(17-10-22-63-55(60)61)53(81)71-23-11-18-44(71)52(80)65-37(16-9-21-62-54(58)59)47(75)67-39(46(57)74)29-45(56)73/h3-8,12-15,19-20,27,31,37-44,64,72H,9-11,16-18,21-26,28-30H2,1-2H3,(H2,56,73)(H2,57,74)(H,65,80)(H,66,78)(H,67,75)(H,68,79)(H,69,76)(H,70,77)(H4,58,59,62)(H4,60,61,63)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
DEHZDKYRUUQLNI-YTAGXALCSA-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