General Information of the Compound
| Compound ID |
CP0422679
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C70H109N17O12
|
||||||||||||||||||
| Molecular Weight |
1380.749
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C70H109N17O12/c1-7-8-25-51(61(90)83-56(40-46-41-78-50-26-13-12-23-48(46)50)63(92)79-52(27-15-18-35-72)60(89)81-53(69(98)99)28-16-19-36-73)80-66(95)58(42(2)3)86-67(96)59(43(4)5)85-64(93)55(39-45-30-32-47(88)33-31-45)82-62(91)54(38-44-21-10-9-11-22-44)84-65(94)57(29-20-37-77-70(75)76)87(6)68(97)49(74)24-14-17-34-71/h9-13,21-23,26,30-33,41-43,49,51-59,78,88H,7-8,14-20,24-25,27-29,34-40,71-74H2,1-6H3,(H,79,92)(H,80,95)(H,81,89)(H,82,91)(H,83,90)(H,84,94)(H,85,93)(H,86,96)(H,98,99)(H4,75,76,77)/t49-,51+,52+,53-,54+,55+,56+,57+,58+,59+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CLTVCCLZSPKLRB-NRGGWPRRSA-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