General Information of the Compound
| Compound ID |
CP0572207
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(1R,4R,13S,16S,19S,22S,25S,28R,31R,37R,40R,46S)-13,31-dibenzyl-25-[(2S)-butan-2-yl]-19,22,46-tris(3-carbamimidamidopropyl)-4-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48-pentadecazatricyclo[26.20.4.033,37]dopentacontan-40-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C78H114N24O18S2
|
||||||||||||||||||
| Molecular Weight |
1740.054
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C78H114N24O18S2/c1-5-43(4)63-74(119)100-57-41-122-121-40-56(99-66(111)48(20-12-28-85-76(79)80)91-61(106)39-90-65(110)54(36-62(107)108)97-73(118)58-23-15-31-102(58)75(120)55(98-72(57)117)35-45-18-10-7-11-19-45)71(116)96-52(34-46-24-26-47(103)27-25-46)64(109)89-37-59(104)88-38-60(105)92-53(33-44-16-8-6-9-17-44)70(115)95-51(32-42(2)3)69(114)94-49(21-13-29-86-77(81)82)67(112)93-50(68(113)101-63)22-14-30-87-78(83)84/h6-11,16-19,24-27,42-43,48-58,63,103H,5,12-15,20-23,28-41H2,1-4H3,(H,88,104)(H,89,109)(H,90,110)(H,91,106)(H,92,105)(H,93,112)(H,94,114)(H,95,115)(H,96,116)(H,97,118)(H,98,117)(H,99,111)(H,100,119)(H,101,113)(H,107,108)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t43-,48-,49-,50-,51-,52+,53-,54+,55+,56-,57-,58+,63-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FLGXLGYYBCCTEZ-JVIFUBOQSA-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