General Information of the Compound
| Compound ID |
CP0468768
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| Compound Name |
N,N'-bis[(5S)-6-[(2-amino-2-oxoethyl)amino]-5-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]tetradecanediamide
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| Structure |
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| Formula |
C100H154N24O26S4
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| Molecular Weight |
2236.742
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C100H154N24O26S4/c1-5-57(3)85-97(147)115-65(37-39-75(101)127)89(139)117-69(51-77(103)129)91(141)119-71(55-153-151-47-41-83(135)111-67(93(143)121-85)49-59-29-33-61(125)34-30-59)99(149)123-45-21-25-73(123)95(145)113-63(87(137)109-53-79(105)131)23-17-19-43-107-81(133)27-15-13-11-9-7-8-10-12-14-16-28-82(134)108-44-20-18-24-64(88(138)110-54-80(106)132)114-96(146)74-26-22-46-124(74)100(150)72-56-154-152-48-42-84(136)112-68(50-60-31-35-62(126)36-32-60)94(144)122-86(58(4)6-2)98(148)116-66(38-40-76(102)128)90(140)118-70(52-78(104)130)92(142)120-72/h29-36,57-58,63-74,85-86,125-126H,5-28,37-56H2,1-4H3,(H2,101,127)(H2,102,128)(H2,103,129)(H2,104,130)(H2,105,131)(H2,106,132)(H,107,133)(H,108,134)(H,109,137)(H,110,138)(H,111,135)(H,112,136)(H,113,145)(H,114,146)(H,115,147)(H,116,148)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)/t57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,85-,86-/m0/s1
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| InChIKey |
WCLSQZOTPGJZMB-DXCTZZHPSA-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: PT01658, Oxytocin receptor