General Information of the Compound
| Compound ID |
CP0437081
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| Compound Name |
3-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid
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| Structure |
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| Formula |
C43H64N10O13S2
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| Molecular Weight |
993.176
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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(O)=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/C43H64N10O13S2/c1-5-23(4)36-42(65)48-26(12-13-35(58)59)38(61)49-29(19-32(44)55)39(62)51-30(21-68-67-16-14-34(57)47-28(40(63)52-36)18-24-8-10-25(54)11-9-24)43(66)53-15-6-7-31(53)41(64)50-27(17-22(2)3)37(60)46-20-33(45)56/h8-11,22-23,26-31,36,54H,5-7,12-21H2,1-4H3,(H2,44,55)(H2,45,56)(H,46,60)(H,47,57)(H,48,65)(H,49,61)(H,50,64)(H,51,62)(H,52,63)(H,58,59)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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| InChIKey |
BPTUFPDWKGIYGP-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