General Information of the Compound
| Compound ID |
CP0426732
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| Compound Name |
(3S,12S,15S,21S,30S,33S)-12-N,30-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]-3,21-bis[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2,6,14,20,24,32-hexaoxo-1,7,13,19,25,31-hexazatricyclo[31.3.0.015,19]hexatriacontane-12,30-dicarboxamide
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| Structure |
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| Formula |
C116H182N34O24
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| Molecular Weight |
2436.946
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NCCCC[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/C116H182N34O24/c1-9-65(7)93(117)109(171)141-81-45-47-91(155)129-49-13-11-22-76(100(162)148-88(62-70-35-43-74(154)44-36-70)106(168)138-80(26-18-54-134-116(127)128)102(164)146-86(58-64(5)6)104(166)136-78(24-16-52-132-114(123)124)98(160)144-84(96(120)158)60-68-31-39-72(152)40-32-68)140-108(170)90-28-20-56-150(90)112(174)82(142-110(172)94(118)66(8)10-2)46-48-92(156)130-50-14-12-21-75(139-107(169)89-27-19-55-149(89)111(81)173)99(161)147-87(61-69-33-41-73(153)42-34-69)105(167)137-79(25-17-53-133-115(125)126)101(163)145-85(57-63(3)4)103(165)135-77(23-15-51-131-113(121)122)97(159)143-83(95(119)157)59-67-29-37-71(151)38-30-67/h29-44,63-66,75-90,93-94,151-154H,9-28,45-62,117-118H2,1-8H3,(H2,119,157)(H2,120,158)(H,129,155)(H,130,156)(H,135,165)(H,136,166)(H,137,167)(H,138,168)(H,139,169)(H,140,170)(H,141,171)(H,142,172)(H,143,159)(H,144,160)(H,145,163)(H,146,164)(H,147,161)(H,148,162)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t65-,66-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,93-,94-/m0/s1
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| InChIKey |
COJFOIFPEQVBKX-LNDJSSSBSA-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