General Information of the Compound
| Compound ID |
CP0413033
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C67H106N20O16
|
||||||||||||||||||
| Molecular Weight |
1447.709
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C\C=C/C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C67H106N20O16/c1-4-5-19-46(64(101)87-33-16-26-51(87)63(100)84-48(65(102)103)35-39-17-7-6-8-18-39)82-62(99)50-25-15-32-86(50)53(90)36-75-54(91)40(22-11-12-29-68)77-55(92)42-21-10-9-20-41(78-57(94)43(23-13-30-73-66(69)70)80-59(96)45-27-28-52(89)76-45)56(93)79-44(24-14-31-74-67(71)72)58(95)83-47(34-38(2)3)60(97)85-49(37-88)61(98)81-42/h6-10,17-18,38,40-51,88H,4-5,11-16,19-37,68H2,1-3H3,(H,75,91)(H,76,89)(H,77,92)(H,78,94)(H,79,93)(H,80,96)(H,81,98)(H,82,99)(H,83,95)(H,84,100)(H,85,97)(H,102,103)(H4,69,70,73)(H4,71,72,74)/b10-9-/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VTEZMAPENBEBQK-WRRBQJLKSA-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