General Information of the Compound
| Compound ID |
CP0489019
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C84H144N28O20
|
||||||||||||||||||
| Molecular Weight |
1866.252
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C84H144N28O20/c1-44(2)33-57(76(128)111-84(5,6)80(132)110-66(45(3)114)78(130)103-54(27-18-32-97-83(92)93)68(120)101-55(28-29-64(85)117)71(123)100-52(25-16-30-95-81(88)89)69(121)104-56(67(87)119)34-47-19-10-7-11-20-47)105-75(127)61(39-65(86)118)109-73(125)59(36-49-23-14-9-15-24-49)106-72(124)58(35-48-21-12-8-13-22-48)107-74(126)60(37-50-40-94-43-98-50)108-70(122)53(26-17-31-96-82(90)91)102-77(129)63-38-51(116)41-112(63)79(131)62(42-113)99-46(4)115/h40,43-45,47-49,51-63,66,113-114,116H,7-39,41-42H2,1-6H3,(H2,85,117)(H2,86,118)(H2,87,119)(H,94,98)(H,99,115)(H,100,123)(H,101,120)(H,102,129)(H,103,130)(H,104,121)(H,105,127)(H,106,124)(H,107,126)(H,108,122)(H,109,125)(H,110,132)(H,111,128)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,66+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CFTRCVFMLBQRPB-XNBCMGBRSA-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