General Information of the Compound
| Compound ID |
CP0569304
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,16S)-16-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C66H105N21O17
|
||||||||||||||||||
| Molecular Weight |
1464.696
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CC(=O)NC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C66H105N21O17/c1-4-5-17-42(63(102)87-29-14-22-49(87)62(101)83-45(64(103)104)31-37-15-7-6-8-16-37)80-61(100)48-21-13-28-86(48)52(91)34-75-53(92)38(18-9-10-25-67)77-58(97)44-32-51(90)74-33-46(84-55(94)40(20-12-27-73-66(70)71)78-56(95)41-23-24-50(89)76-41)59(98)79-39(19-11-26-72-65(68)69)54(93)81-43(30-36(2)3)57(96)85-47(35-88)60(99)82-44/h6-8,15-16,36,38-49,88H,4-5,9-14,17-35,67H2,1-3H3,(H,74,90)(H,75,92)(H,76,89)(H,77,97)(H,78,95)(H,79,98)(H,80,100)(H,81,93)(H,82,99)(H,83,101)(H,84,94)(H,85,96)(H,103,104)(H4,68,69,72)(H4,70,71,73)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SPNSCKCBJMCSKJ-XNHKUAGSSA-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