General Information of the Compound
| Compound ID |
CP0387239
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C45H71N13O11S2
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| Molecular Weight |
1034.277
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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](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H71N13O11S2/c1-5-25(4)37-43(68)54-29(14-15-34(46)60)40(65)53-28(8-6-17-50-45(48)49)39(64)56-32(23-71-70-19-16-36(62)52-31(41(66)57-37)21-26-10-12-27(59)13-11-26)44(69)58-18-7-9-33(58)42(67)55-30(20-24(2)3)38(63)51-22-35(47)61/h10-13,24-25,28-33,37,59H,5-9,14-23H2,1-4H3,(H2,46,60)(H2,47,61)(H,51,63)(H,52,62)(H,53,65)(H,54,68)(H,55,67)(H,56,64)(H,57,66)(H4,48,49,50)/t25-,28-,29-,30-,31-,32-,33-,37-/m0/s1
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| InChIKey |
MJXPADHMIIVDLB-BETGVLFBSA-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
Protein ID: PT01839, Vasopressin V1a receptor