General Information of the Compound
| Compound ID |
CP0393783
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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]-1-oxopropan-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 |
C41H63N11O12S2
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| Molecular Weight |
966.154
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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](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C41H63N11O12S2/c1-6-21(4)34-41(64)48-25(11-12-30(42)54)37(60)50-28(17-31(43)55)38(61)51-29(40(63)46-22(5)35(58)49-26(15-20(2)3)36(59)45-18-32(44)56)19-66-65-14-13-33(57)47-27(39(62)52-34)16-23-7-9-24(53)10-8-23/h7-10,20-22,25-29,34,53H,6,11-19H2,1-5H3,(H2,42,54)(H2,43,55)(H2,44,56)(H,45,59)(H,46,63)(H,47,57)(H,48,64)(H,49,58)(H,50,60)(H,51,61)(H,52,62)/t21-,22-,25-,26-,27-,28-,29-,34-/m0/s1
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| InChIKey |
ARCZVSMLYIDZTO-ZDWBZYQISA-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