General Information of the Compound
| Compound ID |
CP0472748
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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]-4-methylpentanamide
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| Structure |
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| Formula |
C42H67N15O9
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| Molecular Weight |
926.094
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(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/C42H67N15O9/c1-23(2)20-32(38(64)53-29(7-4-17-50-40(45)46)36(62)55-31(34(44)60)21-24-9-13-26(58)14-10-24)57-37(63)30(8-5-18-51-41(47)48)54-39(65)33(22-25-11-15-27(59)16-12-25)56-35(61)28(43)6-3-19-52-42(49)66/h9-16,23,28-33,58-59H,3-8,17-22,43H2,1-2H3,(H2,44,60)(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H4,45,46,50)(H4,47,48,51)(H3,49,52,66)/t28-,29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
GANAFVUCULYIBS-FSJACQRISA-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: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5