General Information of the Compound
| Compound ID |
CP0384651
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| Compound Name |
(3S,9S,12S,18S,24S,27S)-9-N-[(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]-24-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,18-bis[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2,6,11,17,21,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontane-9,24-dicarboxamide
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| Structure |
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| Formula |
C107H163N31O24
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| Molecular Weight |
2267.674
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[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](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C107H163N31O24/c1-10-57(7)85(108)101(159)127-71-38-40-83(143)121-53-79(97(155)133-77(51-62-26-34-66(141)35-27-62)95(153)125-69(18-13-43-119-106(114)115)91(149)131-75(47-55(3)4)93(151)123-59(9)89(147)129-73(87(110)145)49-60-22-30-64(139)31-23-60)135-99(157)81-20-15-45-137(81)103(161)72(128-102(160)86(109)58(8)11-2)39-41-84(144)122-54-80(136-100(158)82-21-16-46-138(82)104(71)162)98(156)134-78(52-63-28-36-67(142)37-29-63)96(154)126-70(19-14-44-120-107(116)117)92(150)132-76(48-56(5)6)94(152)124-68(17-12-42-118-105(112)113)90(148)130-74(88(111)146)50-61-24-32-65(140)33-25-61/h22-37,55-59,68-82,85-86,139-142H,10-21,38-54,108-109H2,1-9H3,(H2,110,145)(H2,111,146)(H,121,143)(H,122,144)(H,123,151)(H,124,152)(H,125,153)(H,126,154)(H,127,159)(H,128,160)(H,129,147)(H,130,148)(H,131,149)(H,132,150)(H,133,155)(H,134,156)(H,135,157)(H,136,158)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t57-,58-,59-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m0/s1
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| InChIKey |
PWINNVPAULDUQK-QZZXNXJXSA-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