General Information of the Compound
| Compound ID |
CP0948414
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H52N8O8
|
||||||||||||||||||
| Molecular Weight |
881.003
|
||||||||||||||||||
| Canonical SMILES |
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H52N8O8/c1-25(2)41(54-48(60)63-4)47(59)57-37-18-30(37)19-39(57)45-51-35-14-12-28-17-34-32-13-11-29(16-31(32)24-65-40(34)20-33(28)43(35)53-45)36-21-50-44(52-36)38-15-26(23-62-3)22-56(38)46(58)42(55-49(61)64-5)27-9-7-6-8-10-27/h6-14,16-17,20-21,25-26,30,37-39,41-42H,15,18-19,22-24H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t26-,30-,37+,38-,39-,41-,42+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
TYKRKURWQMJOHX-RIMOTITASA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound