General Information of the Compound
| Compound ID |
CP0481411
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C52H90N20O12S
|
||||||||||||||||||
| Molecular Weight |
1219.487
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H90N20O12S/c1-29(2)23-36(68-44(78)34(12-7-18-60-51(55)56)67-49(83)40-15-10-21-72(40)50(84)35(64-30(3)74)13-8-19-61-52(57)58)45(79)70-38(27-73)47(81)69-37(24-31-25-59-28-63-31)46(80)66-33(11-5-6-17-53)43(77)62-26-41(75)71-20-9-14-39(71)48(82)65-32(42(54)76)16-22-85-4/h25,28-29,32-40,73H,5-24,26-27,53H2,1-4H3,(H2,54,76)(H,59,63)(H,62,77)(H,64,74)(H,65,82)(H,66,80)(H,67,83)(H,68,78)(H,69,81)(H,70,79)(H4,55,56,60)(H4,57,58,61)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
POELMOPIXNDANB-LCQMPJFHSA-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