General Information of the Compound
| Compound ID |
CP0365362
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-[[(2S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H90N16O15
|
||||||||||||||||||
| Molecular Weight |
1227.433
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H90N16O15/c1-5-31(3)46(54(86)63-26-41(58)74)70-51(83)36(19-13-21-61-56(59)60)67-52(84)38(25-45(78)79)68-55(87)47(32(4)6-2)71-53(85)40-20-14-22-72(40)44(77)29-62-42(75)27-64-49(81)37(24-34-17-11-8-12-18-34)66-43(76)28-65-50(82)39(30-73)69-48(80)35(57)23-33-15-9-7-10-16-33/h7,9-10,15-16,31-32,34-40,46-47,73H,5-6,8,11-14,17-30,57H2,1-4H3,(H2,58,74)(H,62,75)(H,63,86)(H,64,81)(H,65,82)(H,66,76)(H,67,84)(H,68,87)(H,69,80)(H,70,83)(H,71,85)(H,78,79)(H4,59,60,61)/t31-,32-,35+,36-,37-,38-,39-,40-,46-,47-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HNPNPALDKYQDFB-HPDRQMROSA-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