General Information of the Compound
| Compound ID |
CP0468865
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| Compound Name |
(3S,10S,13S,19S,26S,29S)-10-N,26-N-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,19-bis[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2,6,12,18,22,28-hexaoxo-1,7,11,17,23,27-hexazatricyclo[27.3.0.013,17]dotriacontane-10,26-dicarboxamide
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| Structure |
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| Formula |
C112H174N34O24
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| Molecular Weight |
2380.838
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NCC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)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)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)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/C112H174N34O24/c1-9-61(7)89(113)105(167)137-77-39-41-87(151)125-49-43-76(98(160)144-84(58-66-29-37-70(150)38-30-66)102(164)134-74(20-14-48-130-112(123)124)96(158)142-82(54-60(5)6)100(162)132-72(18-12-46-128-110(119)120)94(156)140-80(92(116)154)56-64-25-33-68(148)34-26-64)136-104(166)86-22-16-52-146(86)108(170)78(138-106(168)90(114)62(8)10-2)40-42-88(152)126-50-44-75(135-103(165)85-21-15-51-145(85)107(77)169)97(159)143-83(57-65-27-35-69(149)36-28-65)101(163)133-73(19-13-47-129-111(121)122)95(157)141-81(53-59(3)4)99(161)131-71(17-11-45-127-109(117)118)93(155)139-79(91(115)153)55-63-23-31-67(147)32-24-63/h23-38,59-62,71-86,89-90,147-150H,9-22,39-58,113-114H2,1-8H3,(H2,115,153)(H2,116,154)(H,125,151)(H,126,152)(H,131,161)(H,132,162)(H,133,163)(H,134,164)(H,135,165)(H,136,166)(H,137,167)(H,138,168)(H,139,155)(H,140,156)(H,141,157)(H,142,158)(H,143,159)(H,144,160)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)(H4,123,124,130)/t61-,62-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,89-,90-/m0/s1
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| InChIKey |
LPVWBTOBABRDRM-SXBKAAQDSA-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: PT01909, Neuropeptide Y receptor type 4