General Information of the Compound
| Compound ID |
CP0572829
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,5S,11S,13Z,16S)-5-(4-aminobutyl)-16-[[(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]-2-(1H-imidazol-5-ylmethyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C70H108N22O15
|
||||||||||||||||||
| Molecular Weight |
1497.773
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1C\C=C/C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C70H108N22O15/c1-4-5-19-48(66(104)92-33-16-26-54(92)65(103)90-52(68(106)107)35-41-17-7-6-8-18-41)86-58(96)44-20-9-10-21-45(59(97)89-51(36-42-37-76-39-80-42)63(101)83-43(22-11-12-29-71)57(95)79-38-56(94)82-44)84-62(100)50(34-40(2)3)88-60(98)46(23-13-30-77-69(72)73)85-64(102)53-25-15-32-91(53)67(105)49(24-14-31-78-70(74)75)87-61(99)47-27-28-55(93)81-47/h6-10,17-18,37,39-40,43-54H,4-5,11-16,19-36,38,71H2,1-3H3,(H,76,80)(H,79,95)(H,81,93)(H,82,94)(H,83,101)(H,84,100)(H,85,102)(H,86,96)(H,87,99)(H,88,98)(H,89,97)(H,90,103)(H,106,107)(H4,72,73,77)(H4,74,75,78)/b10-9-/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UZKWOZZMTQYKSD-FPCWHXEGSA-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