General Information of the Compound
| Compound ID |
CP0427538
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-methylbutanediamide
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| Structure |
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| Formula |
C57H82N16O11
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| Molecular Weight |
1167.384
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| Canonical SMILES |
CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
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| InChI |
InChI=1S/C57H82N16O11/c1-33(2)28-41(69-53(82)44(30-36-16-9-6-10-17-36)71-51(80)42(66-34(3)74)31-37-21-23-38(75)24-22-37)50(79)70-43(29-35-14-7-5-8-15-35)52(81)68-40(19-12-26-65-57(61)62)55(84)73-27-13-20-46(73)54(83)67-39(18-11-25-64-56(59)60)49(78)72-45(32-47(58)76)48(77)63-4/h5-10,14-17,21-24,33,39-46,75H,11-13,18-20,25-32H2,1-4H3,(H2,58,76)(H,63,77)(H,66,74)(H,67,83)(H,68,81)(H,69,82)(H,70,79)(H,71,80)(H,72,78)(H4,59,60,64)(H4,61,62,65)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
HRGCZQNCQLHYRL-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