Molecule

ID:3584

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₈N₂O₅S
Molecular Mass
492.58662
Exact Mass
492.17189301
Charge
0
InChI
InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24+/m1/s1
InChIKey
GIVBBFGMRNXKPE-SMIHKQSGSA-N
Canonic Smiles
O=C([C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)S)N[C@@H](C(=O)O)Cc1ccc(cc1)O
Isomeric Smiles
OC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.741528
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
2.4055684
LogD (pH = 7.4)
0.86744153
Log P
4.1643596
Molar Refractivity
135.3995
Polarizability
52.685116
Polar Surface Area
115.73
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.62
LOG S
-5.56
Solubility (Water)
1.35e-03 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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