Molecule

ID:4176

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₉N₅O₈
Molecular Mass
631.76016
Exact Mass
631.35811355
Charge
0
InChI
InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
InChIKey
JQGYBVLTABWBOF-VTQXMFKGSA-N
Canonic Smiles
CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1ccoc1)CC(C)C)C[C@@H]1CCNC1=O
Isomeric Smiles
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cocc1)C(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
11.893592
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
2.0503855
LogD (pH = 7.4)
2.0503736
Log P
2.050386
Molar Refractivity
166.8705
Polarizability
64.50451
Polar Surface Area
184.94
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.33
LOG S
-4.1
Solubility (Water)
4.96e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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