General Information of the Compound
| Compound ID |
CP0569578
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(5R,8S,11S,14S,17S,20R)-11-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-7,10,13,16,19-pentaoxo-20-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]amino]-3-hydroxypropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H66N12O12S2
|
||||||||||||||||||
| Molecular Weight |
1031.229
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H]1CCCN1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H66N12O12S2/c1-24(2)16-31-39(63)53-32(17-25-10-12-28(60)13-11-25)40(64)51-30(9-5-15-49-45(46)47)38(62)54-33(18-58)41(65)57-36(43(67)55-34(19-59)44(68)69)23-71-21-27-7-3-6-26(50-27)20-70-22-35(42(66)52-31)56-37(61)29-8-4-14-48-29/h3,6-7,10-13,24,29-36,48,58-60H,4-5,8-9,14-23H2,1-2H3,(H,51,64)(H,52,66)(H,53,63)(H,54,62)(H,55,67)(H,56,61)(H,57,65)(H,68,69)(H4,46,47,49)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LMNAYVPFDPTUMC-VTGDPKQBSA-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