General Information of the Compound
| Compound ID |
CP0389658
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C57H80N16O12
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| Molecular Weight |
1181.367
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=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/C57H80N16O12/c1-31(2)24-44(71-51(81)43(25-33-10-5-4-6-11-33)70-50(80)42(66-32(3)74)26-34-15-18-37(75)19-16-34)55(85)73-30-36-27-38(76)20-17-35(36)28-46(73)53(83)68-40(13-8-22-65-57(62)63)54(84)72-23-9-14-45(72)52(82)67-39(12-7-21-64-56(60)61)49(79)69-41(48(59)78)29-47(58)77/h4-6,10-11,15-20,27,31,39-46,75-76H,7-9,12-14,21-26,28-30H2,1-3H3,(H2,58,77)(H2,59,78)(H,66,74)(H,67,82)(H,68,83)(H,69,79)(H,70,80)(H,71,81)(H4,60,61,64)(H4,62,63,65)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
LAXNUUZESMQNGO-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