General Information of the Compound
| Compound ID |
CP0480450
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C63H104N22O16S
|
||||||||||||||||||
| Molecular Weight |
1457.73
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C63H104N22O16S/c1-34(2)28-42(80-51(90)38(13-7-22-70-62(65)66)77-58(97)47-17-11-26-85(47)59(98)40(14-8-23-71-63(67)68)78-52(91)39-18-19-48(87)75-39)53(92)82-44(32-86)55(94)81-43(29-36-30-69-33-73-36)54(93)76-37(12-5-6-21-64)50(89)72-31-49(88)83-24-9-15-45(83)57(96)79-41(20-27-102-4)60(99)84-25-10-16-46(84)56(95)74-35(3)61(100)101/h30,33-35,37-47,86H,5-29,31-32,64H2,1-4H3,(H,69,73)(H,72,89)(H,74,95)(H,75,87)(H,76,93)(H,77,97)(H,78,91)(H,79,96)(H,80,90)(H,81,94)(H,82,92)(H,100,101)(H4,65,66,70)(H4,67,68,71)/t35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KOURYIDJSKRTIQ-COFPHXSQSA-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