General Information of the Compound
| Compound ID |
CP0567753
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[5-[5-[5-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]pentanoylamino]pentanoylamino]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C60H100N18O14
|
||||||||||||||||||
| Molecular Weight |
1297.572
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C60H100N18O14/c1-34(2)27-44(58(91)77-45(28-35(3)4)59(92)78-46(33-79)52(62)85)76-51(84)32-71-54(87)37(6)72-55(88)38(7)74-57(90)43(19-16-26-68-60(63)64)75-50(83)31-70-49(82)22-11-14-24-66-47(80)20-10-13-23-65-48(81)21-12-15-25-67-53(86)36(5)73-56(89)41(61)29-39-30-69-42-18-9-8-17-40(39)42/h8-9,17-18,30,34-38,41,43-46,69,79H,10-16,19-29,31-33,61H2,1-7H3,(H2,62,85)(H,65,81)(H,66,80)(H,67,86)(H,70,82)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,83)(H,76,84)(H,77,91)(H,78,92)(H4,63,64,68)/t36-,37-,38-,41-,43-,44-,45-,46-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
TXBRXRMMIUKLOR-HIXGFQDXSA-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 | |||||||||||||||||||
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