General Information of the Compound
| Compound ID |
CP0441702
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(3R,6S,9S,14S,17S,20R,23S,26R,29S)-3-(4-aminobutyl)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-(1H-imidazol-5-ylmethyl)-14,26-dimethyl-23-(2-methylpropyl)-2,5,8,12,16,19,22,25,28-nonaoxo-1,4,7,13,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C104H168N34O27
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| Molecular Weight |
2326.699
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@]1(C)NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)[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(O)=O
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| InChI |
InChI=1S/C104H168N34O27/c1-12-53(7)79(96(160)134-81(56(10)140)97(161)125-65(23-18-40-118-103(113)114)84(148)124-66(33-35-76(107)143)87(151)122-64(22-17-39-117-102(111)112)86(150)131-73(99(163)164)45-58-27-31-61(142)32-28-58)133-91(155)70(43-52(5)6)128-90(154)72(47-77(108)144)130-95(159)80(54(8)13-2)135-100(165)104(11)136-78(145)36-34-67(121-83(147)62(106)44-57-25-29-60(141)30-26-57)88(152)132-74(49-139)92(156)126-68(20-14-15-37-105)98(162)138-41-19-24-75(138)94(158)120-55(9)82(146)127-69(42-51(3)4)89(153)123-63(21-16-38-116-101(109)110)85(149)129-71(93(157)137-104)46-59-48-115-50-119-59/h25-32,48,50-56,62-75,79-81,139-142H,12-24,33-47,49,105-106H2,1-11H3,(H2,107,143)(H2,108,144)(H,115,119)(H,120,158)(H,121,147)(H,122,151)(H,123,153)(H,124,148)(H,125,161)(H,126,156)(H,127,146)(H,128,154)(H,129,149)(H,130,159)(H,131,150)(H,132,152)(H,133,155)(H,134,160)(H,135,165)(H,136,145)(H,137,157)(H,163,164)(H4,109,110,116)(H4,111,112,117)(H4,113,114,118)/t53-,54-,55+,56+,62-,63+,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,79-,80-,81-,104-/m0/s1
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| InChIKey |
BEKFUXZUYPEWOZ-PFSTWLEPSA-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