Molecule

ID:3789

General Information
Structure
Molecular Formula
C₃₂H₄₈N₆O₄S
Molecular Mass
612.82632
Exact Mass
612.34577505
Charge
0
InChI
InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m1/s1
InChIKey
WATXEHGLYJKXOF-MUUNZHRXSA-N
Canonic Smiles
NCCC(=O)N1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N
Isomeric Smiles
CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@H](Cc1cccc(c1)C(=N)N)C(=O)N1CCN(CC1)C(=O)CCN
Calculated Properties
JChem
Acid pKa
10.563456
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.1600728
LogD (pH = 7.4)
-0.8920658
Log P
2.771728
Molar Refractivity
182.551
Polarizability
66.86294
Polar Surface Area
162.68
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.15
LOG S
-4.85
Solubility (Water)
8.71e-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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