General Information of the Compound
| Compound ID |
CP0430247
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-benzyl-5-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C109H173N33O25
|
||||||||||||||||||
| Molecular Weight |
2345.789
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@]1(C)CCC\C=C\CCC[C@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C109H173N33O25/c1-12-61(7)84-98(161)130-72(41-31-47-122-107(117)118)96(159)142-109(11,43-27-17-15-14-16-26-42-108(10,102(166)136-75(93(156)137-84)50-65-34-22-19-23-35-65)141-95(158)71(40-30-46-121-106(115)116)127-82(149)55-126-88(151)77(56-143)134-91(154)73(48-59(3)4)131-87(150)68(110)37-28-44-119-104(111)112)103(167)140-83(60(5)6)97(160)138-85(62(8)13-2)99(162)132-74(49-64-32-20-18-21-33-64)92(155)139-86(63(9)146)100(163)135-78(57-144)89(152)125-53-80(147)124-54-81(148)128-79(58-145)94(157)129-70(39-29-45-120-105(113)114)90(153)133-76(101(164)165)51-66-52-123-69-38-25-24-36-67(66)69/h14-15,18-25,32-36,38,52,59-63,68,70-79,83-86,123,143-146H,12-13,16-17,26-31,37,39-51,53-58,110H2,1-11H3,(H,124,147)(H,125,152)(H,126,151)(H,127,149)(H,128,148)(H,129,157)(H,130,161)(H,131,150)(H,132,162)(H,133,153)(H,134,154)(H,135,163)(H,136,166)(H,137,156)(H,138,160)(H,139,155)(H,140,167)(H,141,158)(H,142,159)(H,164,165)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)(H4,117,118,122)/b15-14+/t61-,62-,63+,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,83-,84-,85-,86-,108-,109-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XAXQNIDXRFACHK-HBSDTGEGSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05534, Relaxin-3 receptor 1
Protein ID: PT06233, Relaxin-3 receptor 2