General Information of the Compound
| Compound ID |
CP0580052
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(3S,6S,9S,12S,15S,18S,21S)-6-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-5,8,11,14,17,20,25-heptaoxo-21-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacosane-3-carbonyl]amino]-3-hydroxypropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C47H74N12O14S2
|
||||||||||||||||||
| Molecular Weight |
1095.313
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CSCC(=O)CSC[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@@H]1CCCN1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C47H74N12O14S2/c1-24(2)15-31-40(66)55-33(17-26-9-11-27(62)12-10-26)42(68)53-32(16-25(3)4)41(67)56-34(18-60)43(69)52-30(8-6-14-51-47(48)49)39(65)59-37(45(71)57-35(19-61)46(72)73)23-75-21-28(63)20-74-22-36(44(70)54-31)58-38(64)29-7-5-13-50-29/h9-12,24-25,29-37,50,60-62H,5-8,13-23H2,1-4H3,(H,52,69)(H,53,68)(H,54,70)(H,55,66)(H,56,67)(H,57,71)(H,58,64)(H,59,65)(H,72,73)(H4,48,49,51)/t29-,30-,31-,32-,33-,34-,35-,36+,37+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KYTAJAFLXCQARU-OUFUABJNSA-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 | |||||||||||||||||||
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