General Information of the Compound
| Compound ID |
CP0493411
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| Compound Name |
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-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-carboxamide
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| Structure |
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| Formula |
C44H70N14O12S2
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| Molecular Weight |
1051.264
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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)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C44H70N14O12S2/c1-5-23(4)36-43(70)54-27(12-13-32(45)60)39(66)56-30(19-33(46)61)40(67)57-31(21-72-71-16-14-35(63)52-29(41(68)58-36)18-24-8-10-25(59)11-9-24)42(69)53-26(7-6-15-50-44(48)49)38(65)55-28(17-22(2)3)37(64)51-20-34(47)62/h8-11,22-23,26-31,36,59H,5-7,12-21H2,1-4H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,63)(H,53,69)(H,54,70)(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H4,48,49,50)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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| InChIKey |
BEZBYFOZBQHFOE-QPLNMOKZSA-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