General Information of the Compound
| Compound ID |
CP0380621
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C73H115N25O17S
|
||||||||||||||||||
| Molecular Weight |
1646.948
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C73H115N25O17S/c1-38(2)31-47(91-65(109)52-20-12-28-96(52)67(111)40(5)85-64(108)51(36-116)94-58(102)44(18-10-26-82-72(76)77)87-57(101)43(17-9-25-81-71(74)75)88-59(103)46-23-24-55(100)86-46)61(105)90-48(33-42-34-80-37-84-42)62(106)93-50(35-99)63(107)89-45(19-11-27-83-73(78)79)60(104)95-56(39(3)4)69(113)97-29-13-21-53(97)66(110)92-49(32-41-15-7-6-8-16-41)68(112)98-30-14-22-54(98)70(114)115/h6-8,15-16,34,37-40,43-54,56,99,116H,9-14,17-33,35-36H2,1-5H3,(H,80,84)(H,85,108)(H,86,100)(H,87,101)(H,88,103)(H,89,107)(H,90,105)(H,91,109)(H,92,110)(H,93,106)(H,94,102)(H,95,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZGAAPWMRFSZSEJ-YTTRRXPYSA-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