Molecule

ID:106424

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₁N₅O₅
Molecular Mass
515.64494
Exact Mass
515.31076944
Charge
0
InChI
InChI=1S/C27H41N5O5/c1-15(2)12-21(32-27(36)24(29)16(3)4)26(35)31-20(8-6-7-11-28)25(34)30-18-9-10-19-17(5)13-23(33)37-22(19)14-18/h9-10,13-16,20-21,24H,6-8,11-12,28-29H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21-,24+/m0/s1
InChIKey
NMAUGTNXBOFHCJ-AWRGLXIESA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H](NC(=O)[C@@H](C(C)C)N)CC(C)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
12.123871
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.6666148
LogD (pH = 7.4)
-1.5748847
Log P
1.9017657
Molar Refractivity
143.1234
Polarizability
55.528507
Polar Surface Area
165.64
Rotatable Bonds
13
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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