General Information of the Compound
| Compound ID |
CP0408459
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| Compound Name |
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C36H48IN11O5
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| Molecular Weight |
841.756
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
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| InChI |
InChI=1S/C36H48IN11O5/c1-21(49)45-27(8-4-16-43-35(39)40)32(51)46-28(9-5-17-44-36(41)42)33(52)48-30(19-22-11-14-26(37)15-12-22)34(53)47-29(31(38)50)20-23-10-13-24-6-2-3-7-25(24)18-23/h2-3,6-7,10-15,18,27-30H,4-5,8-9,16-17,19-20H2,1H3,(H2,38,50)(H,45,49)(H,46,51)(H,47,53)(H,48,52)(H4,39,40,43)(H4,41,42,44)/t27-,28-,29+,30+/m0/s1
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| InChIKey |
VLHRNMSUNLFBOW-VZNYXHRGSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor