General Information of the Compound
| Compound ID |
CP0477328
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C69H107N17O12
|
||||||||||||||||||
| Molecular Weight |
1366.722
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[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(=O)N[C@@H](C(C)C)C(=O)N[C@@H](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/C69H107N17O12/c1-40(2)56(64(93)82-54(38-45-39-77-49-24-12-11-22-47(45)49)61(90)78-50(25-14-17-33-71)59(88)79-51(68(97)98)26-15-18-34-72)84-66(95)58(42(5)6)85-65(94)57(41(3)4)83-62(91)53(37-44-28-30-46(87)31-29-44)80-60(89)52(36-43-20-9-8-10-21-43)81-63(92)55(27-19-35-76-69(74)75)86(7)67(96)48(73)23-13-16-32-70/h8-12,20-22,24,28-31,39-42,48,50-58,77,87H,13-19,23,25-27,32-38,70-73H2,1-7H3,(H,78,90)(H,79,88)(H,80,89)(H,81,92)(H,82,93)(H,83,91)(H,84,95)(H,85,94)(H,97,98)(H4,74,75,76)/t48-,50+,51-,52+,53+,54+,55+,56+,57+,58+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LWAOIUBWDRTKJG-OILGPCFESA-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