Molecule

ID:132654

General Information
Structure
MolImage
Molecular Formula
C₆₂H₉₅N₁₅O₁₅
Molecular Mass
1290.5092
Exact Mass
1289.71320742
Charge
0
InChI
InChI=1S/C62H95N15O15/c1-35(2)28-43(74-59(88)48-18-12-26-76(48)61(90)47(29-36(3)4)75-58(87)46(33-51(67)80)72-53(82)40(65)30-37-14-6-5-7-15-37)54(83)68-34-52(81)69-45(32-50(66)79)57(86)73-44(31-38-20-22-39(78)23-21-38)56(85)70-41(16-8-10-24-63)55(84)71-42(17-9-11-25-64)60(89)77-27-13-19-49(77)62(91)92/h5-7,14-15,20-23,35-36,40-49,78H,8-13,16-19,24-34,63-65H2,1-4H3,(H2,66,79)(H2,67,80)(H,68,83)(H,69,81)(H,70,85)(H,71,84)(H,72,82)(H,73,86)(H,74,88)(H,75,87)(H,91,92)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
WITJMLYYHJFKRE-CUZNLEPHSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(=O)N)CC(C)C)CC(C)C)Cc1ccc(cc1)O
Isomeric Smiles
CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1ccccc1)N
Calculated Properties
JChem
Acid pKa
3.4409778
H Acceptors
18
H Donor
15
LogD (pH = 5.5)
-11.042921
LogD (pH = 7.4)
-8.751471
Log P
-6.8083267
Molar Refractivity
333.2613
Polarizability
131.01117
Polar Surface Area
495.19
Rotatable Bonds
39
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...