General Information of the Compound
| Compound ID |
CP0468866
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| Compound Name |
(3S,11S,14S,20S,28S,31S)-11-N,28-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]-3,20-bis[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2,6,13,19,23,30-hexaoxo-1,7,12,18,24,29-hexazatricyclo[29.3.0.014,18]tetratriacontane-11,28-dicarboxamide
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| Structure |
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| Formula |
C114H178N34O24
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| Molecular Weight |
2408.892
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NCCC[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/C114H178N34O24/c1-9-63(7)91(115)107(169)139-79-43-45-89(153)127-47-11-19-78(100(162)146-86(60-68-33-41-72(152)42-34-68)104(166)136-76(24-16-52-132-114(125)126)98(160)144-84(56-62(5)6)102(164)134-74(22-14-50-130-112(121)122)96(158)142-82(94(118)156)58-66-29-37-70(150)38-30-66)138-106(168)88-26-18-54-148(88)110(172)80(140-108(170)92(116)64(8)10-2)44-46-90(154)128-48-12-20-77(137-105(167)87-25-17-53-147(87)109(79)171)99(161)145-85(59-67-31-39-71(151)40-32-67)103(165)135-75(23-15-51-131-113(123)124)97(159)143-83(55-61(3)4)101(163)133-73(21-13-49-129-111(119)120)95(157)141-81(93(117)155)57-65-27-35-69(149)36-28-65/h27-42,61-64,73-88,91-92,149-152H,9-26,43-60,115-116H2,1-8H3,(H2,117,155)(H2,118,156)(H,127,153)(H,128,154)(H,133,163)(H,134,164)(H,135,165)(H,136,166)(H,137,167)(H,138,168)(H,139,169)(H,140,170)(H,141,157)(H,142,158)(H,143,159)(H,144,160)(H,145,161)(H,146,162)(H4,119,120,129)(H4,121,122,130)(H4,123,124,131)(H4,125,126,132)/t63-,64-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,91-,92-/m0/s1
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| InChIKey |
CJFVEKKWSHDQON-ZWGSTEJASA-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