General Information of the Compound
| Compound ID |
CP0493475
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C45H68N12O13
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| Molecular Weight |
985.11
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[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)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H68N12O13/c1-6-23(2)37-43(69)52-26(13-14-32(46)59)39(65)53-28(19-33(47)60)40(66)55-30(21-49-35(62)15-16-36(63)51-27(41(67)56-37)18-24-9-11-25(58)12-10-24)44(70)57-17-7-8-31(57)42(68)54-29(20-45(3,4)5)38(64)50-22-34(48)61/h9-12,23,26-31,37,58H,6-8,13-22H2,1-5H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,62)(H,50,64)(H,51,63)(H,52,69)(H,53,65)(H,54,68)(H,55,66)(H,56,67)/t23-,26-,27-,28-,29-,30-,31-,37-/m0/s1
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| InChIKey |
CPODLQHVMNTYQU-ROOABVRGSA-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