Molecule

ID:4260

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₁N₃O₆
Molecular Mass
623.73794
Exact Mass
623.29953605
Charge
0
InChI
InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1
InChIKey
SYNSHNDQFWMLJW-YZGRCXSVSA-N
Canonic Smiles
O=C(N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@@H]1C[C@@H](c2c1cccc2)CC(=O)N)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1
Isomeric Smiles
NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)(Cc3ccccc3)C2=O)c2ccccc12
Calculated Properties
JChem
Acid pKa
13.936809
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
4.029763
LogD (pH = 7.4)
4.0298834
Log P
4.029885
Molar Refractivity
173.7417
Polarizability
67.7073
Polar Surface Area
139.98
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.53
LOG S
-5.93
Solubility (Water)
7.27e-04 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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