Molecule

ID:133417

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₉N₅O₅S
Molecular Mass
581.72616
Exact Mass
581.26719037
Charge
0
InChI
InChI=1S/C30H39N5O5S/c1-30(2,3)40-29(39)35-25(17-20-18-32-22-13-9-8-12-21(20)22)28(38)33-23(14-15-41-4)27(37)34-24(26(31)36)16-19-10-6-5-7-11-19/h5-13,18,23-25,32H,14-17H2,1-4H3,(H2,31,36)(H,33,38)(H,34,37)(H,35,39)
InChIKey
KYRVGMSGNSHJEA-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)N)Cc1ccccc1)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
12.088284
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
3.0962484
LogD (pH = 7.4)
3.0962408
Log P
3.0962486
Molar Refractivity
159.2005
Polarizability
63.176163
Polar Surface Area
155.41
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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