General Information of the Compound
| Compound ID |
CP0379417
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| Compound Name |
(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C46H71N11O13S
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| Molecular Weight |
1018.205
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)OC
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| InChI |
InChI=1S/C46H71N11O13S/c1-7-25(4)39-45(67)52-29(14-15-35(47)58)41(63)53-32(20-36(48)59)42(64)55-33(23-71-16-8-9-38(61)51-31(43(65)56-39)18-26-10-12-27(69-5)13-11-26)46(68)57-22-28(70-6)19-34(57)44(66)54-30(17-24(2)3)40(62)50-21-37(49)60/h10-13,24-25,28-34,39H,7-9,14-23H2,1-6H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)/t25-,28+,29-,30-,31-,32-,33-,34-,39-/m0/s1
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| InChIKey |
HRZSGPFMYGLGMX-AXFZOFTKSA-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
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor