Molecule

ID:103074

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₉N₅O₇
Molecular Mass
615.76076
Exact Mass
615.36319893
Charge
0
InChI
InChI=1S/C32H49N5O7/c1-18(2)15-24(36-30(41)27(19(3)4)37-31(42)44-32(6,7)8)29(40)35-23(11-9-10-14-33)28(39)34-21-12-13-22-20(5)16-26(38)43-25(22)17-21/h12-13,16-19,23-24,27H,9-11,14-15,33H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)
InChIKey
KVLPXRKIIFWZLM-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)OC(C)(C)C)CC(C)C
Isomeric Smiles
CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
Calculated Properties
JChem
Acid pKa
11.972804
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.36990196
LogD (pH = 7.4)
0.7904598
Log P
3.393863
Molar Refractivity
167.9964
Polarizability
65.139984
Polar Surface Area
177.95
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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