General Information of the Compound
| Compound ID |
CP0160205
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C75H110N24O18
|
||||||||||||||||||
| Molecular Weight |
1635.855
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C75H110N24O18/c1-38(2)27-45(76)73(117)99-26-12-19-57(99)72(116)97-55(34-60(79)104)69(113)93-51(30-41-20-22-43(101)23-21-41)66(110)95-53(32-58(77)102)68(112)94-52(31-42-35-87-46-16-9-8-15-44(42)46)67(111)96-54(33-59(78)103)70(114)98-56(37-100)71(115)90-47(17-10-24-85-74(81)82)63(107)88-36-61(105)89-50(28-39(3)4)65(109)91-48(18-11-25-86-75(83)84)64(108)92-49(62(80)106)29-40-13-6-5-7-14-40/h5-9,13-16,20-23,35,38-39,45,47-57,87,100-101H,10-12,17-19,24-34,36-37,76H2,1-4H3,(H2,77,102)(H2,78,103)(H2,79,104)(H2,80,106)(H,88,107)(H,89,105)(H,90,115)(H,91,109)(H,92,108)(H,93,113)(H,94,112)(H,95,110)(H,96,111)(H,97,116)(H,98,114)(H4,81,82,85)(H4,83,84,86)/t45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SGTQQXZLLSBPNH-TZMVSQBHSA-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