General Information of the Compound
| Compound ID |
CP0501966
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(3R,8S,11R,14S,17R,20S,23R)-3-amino-11-(2-amino-2-oxoethyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-8,20-dimethyl-2,6,10,13,16,19,22-heptaoxo-1,7,9,12,15,18,21-heptazabicyclo[21.3.0]hexacosane-8-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C71H111N23O19
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| Molecular Weight |
1590.811
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@]1(C)NC(=O)CC[C@@H](N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C71H111N23O19/c1-8-34(3)53-64(109)88-48(33-51(74)99)62(107)93-71(7,92-52(100)27-24-42(72)67(112)94-30-12-15-49(94)63(108)82-36(5)57(102)87-47(61(106)89-53)32-39-18-22-41(97)23-19-39)68(113)91-54(35(4)9-2)65(110)90-55(37(6)95)66(111)85-44(14-11-29-81-70(78)79)58(103)84-45(25-26-50(73)98)60(105)83-43(13-10-28-80-69(76)77)59(104)86-46(56(75)101)31-38-16-20-40(96)21-17-38/h16-23,34-37,42-49,53-55,95-97H,8-15,24-33,72H2,1-7H3,(H2,73,98)(H2,74,99)(H2,75,101)(H,82,108)(H,83,105)(H,84,103)(H,85,111)(H,86,104)(H,87,102)(H,88,109)(H,89,106)(H,90,110)(H,91,113)(H,92,100)(H,93,107)(H4,76,77,80)(H4,78,79,81)/t34-,35-,36-,37+,42+,43-,44-,45-,46-,47+,48+,49+,53-,54-,55-,71-/m0/s1
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| InChIKey |
RXQAIZHCQWCFPI-AGVFRZCWSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2