General Information of the Compound
| Compound ID |
CP0866572
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-4-((4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(3-aminopropyl)-16-benzyl-4-((S)-1-carboxy-2-methylpropylcarbamoyl)-20,20-dimethyl-7-(4-nitrobenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylamino)-3-amino-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C51H65N11O13S2
|
||||||||||||||||||
| Molecular Weight |
1104.279
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C51H65N11O13S2/c1-27(2)41(50(72)73)60-48(70)39-26-76-77-51(3,4)42(61-43(65)33(53)24-40(63)64)49(71)58-37(21-28-11-6-5-7-12-28)45(67)57-38(23-30-25-54-34-14-9-8-13-32(30)34)47(69)55-35(15-10-20-52)44(66)56-36(46(68)59-39)22-29-16-18-31(19-17-29)62(74)75/h5-9,11-14,16-19,25,27,33,35-39,41-42,54H,10,15,20-24,26,52-53H2,1-4H3,(H,55,69)(H,56,66)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,61,65)(H,63,64)(H,72,73)/t33-,35-,36-,37-,38+,39-,41-,42+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KXQYUOZOEWMYKT-MSYIYWSESA-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