General Information of the Compound
| Compound ID |
CP0420276
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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]octanediamide
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| Structure |
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| Formula |
C94H142N24O26S4
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| Molecular Weight |
2152.58
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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)CCCCCCC(=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/C94H142N24O26S4/c1-5-51(3)79-91(141)109-59(31-33-69(95)121)83(133)111-63(45-71(97)123)85(135)113-65(49-147-145-41-35-77(129)105-61(87(137)115-79)43-53-23-27-55(119)28-24-53)93(143)117-39-15-19-67(117)89(139)107-57(81(131)103-47-73(99)125)17-11-13-37-101-75(127)21-9-7-8-10-22-76(128)102-38-14-12-18-58(82(132)104-48-74(100)126)108-90(140)68-20-16-40-118(68)94(144)66-50-148-146-42-36-78(130)106-62(44-54-25-29-56(120)30-26-54)88(138)116-80(52(4)6-2)92(142)110-60(32-34-70(96)122)84(134)112-64(46-72(98)124)86(136)114-66/h23-30,51-52,57-68,79-80,119-120H,5-22,31-50H2,1-4H3,(H2,95,121)(H2,96,122)(H2,97,123)(H2,98,124)(H2,99,125)(H2,100,126)(H,101,127)(H,102,128)(H,103,131)(H,104,132)(H,105,129)(H,106,130)(H,107,139)(H,108,140)(H,109,141)(H,110,142)(H,111,133)(H,112,134)(H,113,135)(H,114,136)(H,115,137)(H,116,138)/t51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,79-,80-/m0/s1
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| InChIKey |
ZDNJZRGGEPWRHQ-ZNYJKLTESA-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