General Information of the Compound
| Compound ID |
CP0459939
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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)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-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 |
C40H68N14O11S2
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| Molecular Weight |
985.205
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)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](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C40H68N14O11S2/c1-5-21(4)32-38(64)49-23(10-11-28(41)55)34(60)50-25(17-29(42)56)36(62)52-26(19-67-66-15-12-31(58)48-22(35(61)53-32)8-6-13-46-40(44)45)39(65)54-14-7-9-27(54)37(63)51-24(16-20(2)3)33(59)47-18-30(43)57/h20-27,32H,5-19H2,1-4H3,(H2,41,55)(H2,42,56)(H2,43,57)(H,47,59)(H,48,58)(H,49,64)(H,50,60)(H,51,63)(H,52,62)(H,53,61)(H4,44,45,46)/t21-,22-,23-,24-,25-,26-,27-,32-/m0/s1
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| InChIKey |
LQONRMWHMIFESD-DSUVSHDVSA-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