General Information of the Compound
| Compound ID |
CP0409345
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C78H120N22O19
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| Molecular Weight |
1669.953
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)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/C78H120N22O19/c1-9-40(5)61(97-71(114)56(37-46-21-27-49(104)28-22-46)94-65(108)42(7)89-72(115)58-16-13-33-100(58)76(119)50(79)35-44-17-23-47(102)24-18-44)73(116)96-57(38-60(81)106)69(112)95-55(34-39(3)4)70(113)98-62(41(6)10-2)74(117)99-63(43(8)101)75(118)92-52(15-12-32-88-78(85)86)66(109)91-53(29-30-59(80)105)68(111)90-51(14-11-31-87-77(83)84)67(110)93-54(64(82)107)36-45-19-25-48(103)26-20-45/h17-28,39-43,50-58,61-63,101-104H,9-16,29-38,79H2,1-8H3,(H2,80,105)(H2,81,106)(H2,82,107)(H,89,115)(H,90,111)(H,91,109)(H,92,118)(H,93,110)(H,94,108)(H,95,112)(H,96,116)(H,97,114)(H,98,113)(H,99,117)(H4,83,84,87)(H4,85,86,88)/t40-,41-,42-,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-/m0/s1
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| InChIKey |
MPOHEQSOBJCGJV-MVRFFPEUSA-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