General Information of the Compound
| Compound ID |
CP0471387
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| Compound Name |
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(4-amino-3-methoxyphenyl)formamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]pentanediamide
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| Structure |
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| Formula |
C80H123N27O19
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| Molecular Weight |
1767.034
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| Canonical SMILES |
COc1cc(ccc1N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C80H123N27O19/c1-39(2)30-55(101-72(120)57(33-44-17-22-48(110)23-18-44)103-73(121)58(35-46-37-91-38-95-46)104-69(117)50(12-9-27-92-78(85)86)96-66(114)45-19-24-49(81)60(34-45)126-8)71(119)105-59(36-62(83)112)74(122)102-56(31-40(3)4)75(123)106-63(41(5)6)76(124)107-64(42(7)108)77(125)99-52(14-11-29-94-80(89)90)67(115)98-53(25-26-61(82)111)70(118)97-51(13-10-28-93-79(87)88)68(116)100-54(65(84)113)32-43-15-20-47(109)21-16-43/h15-24,34,37-42,50-59,63-64,108-110H,9-14,25-33,35-36,81H2,1-8H3,(H2,82,111)(H2,83,112)(H2,84,113)(H,91,95)(H,96,114)(H,97,118)(H,98,115)(H,99,125)(H,100,116)(H,101,120)(H,102,122)(H,103,121)(H,104,117)(H,105,119)(H,106,123)(H,107,124)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t42-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,63+,64+/m1/s1
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| InChIKey |
NJQZYRNTYWGSOM-YRAUZQMRSA-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
Protein ID: PT01795, Neuropeptide Y receptor type 5