General Information of the Compound
| Compound ID |
CP0360772
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-2-phenylethyl]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 |
C77H103N21O18
|
||||||||||||||||||
| Molecular Weight |
1610.8
|
||||||||||||||||||
| 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](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H103N21O18/c1-41(2)30-48(78)76(116)98-29-13-22-60(98)75(115)95-57(37-63(81)103)71(111)91-53(33-44-23-25-46(100)26-24-44)68(108)93-55(35-61(79)101)70(110)92-54(34-45-38-86-49-19-10-9-18-47(45)49)69(109)94-56(36-62(80)102)72(112)96-58(40-99)73(113)90-52(32-43-16-7-4-8-17-43)66(106)87-39-64(104)97-28-12-21-59(97)74(114)88-50(20-11-27-85-77(83)84)67(107)89-51(65(82)105)31-42-14-5-3-6-15-42/h3-10,14-19,23-26,38,41,48,50-60,86,99-100H,11-13,20-22,27-37,39-40,78H2,1-2H3,(H2,79,101)(H2,80,102)(H2,81,103)(H2,82,105)(H,87,106)(H,88,114)(H,89,107)(H,90,113)(H,91,111)(H,92,110)(H,93,108)(H,94,109)(H,95,115)(H,96,112)(H4,83,84,85)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NFITVSPDWMSTCL-OSYMYGHISA-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