General Information of the Compound
| Compound ID |
CP0903435
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-5-guanidino-pentanoyl]amino]-5-amino-pentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(1S)-1-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]-4-methyl-pentanamide
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| Structure |
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| Formula |
C53H84N20O10
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| Molecular Weight |
1161.385
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)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/C53H84N20O10/c1-29(2)24-41(49(82)70-38(14-8-22-63-52(58)59)47(80)72-40(44(55)77)25-31-16-18-33(75)19-17-31)73-48(81)39(15-9-23-64-53(60)61)71-50(83)42(26-32-27-65-35-11-5-4-10-34(32)35)68-43(76)28-66-45(78)36(12-6-20-54)69-46(79)37(67-30(3)74)13-7-21-62-51(56)57/h4-5,10-11,16-19,27,29,36-42,65,75H,6-9,12-15,20-26,28,54H2,1-3H3,(H2,55,77)(H,66,78)(H,67,74)(H,68,76)(H,69,79)(H,70,82)(H,71,83)(H,72,80)(H,73,81)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t36?,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
VHYRYVARWWZDRT-QPBWNTKFSA-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