Molecule

ID:106578

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₃N₅O₈S
Molecular Mass
657.77752
Exact Mass
657.28323436
Charge
0
InChI
InChI=1S/C32H43N5O8S/c1-19(33-27(38)12-13-28(39)45-4)29(40)34-20(2)32(43)37-15-8-11-25(37)31(42)36-24(14-16-46-5)30(41)35-22-17-21-9-6-7-10-23(21)26(18-22)44-3/h6-7,9-10,17-20,24-25H,8,11-16H2,1-5H3,(H,33,38)(H,34,40)(H,35,41)(H,36,42)/t19-,20-,24-,25-/m0/s1
InChIKey
PMDIMIYBVHIPRR-WNLYKICVSA-N
Canonic Smiles
CSCC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)OC)C)C
Isomeric Smiles
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)Nc1cc(OC)c2c(c1)cccc2
Calculated Properties
JChem
Acid pKa
11.884896
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.7915363
LogD (pH = 7.4)
0.79152375
Log P
0.79153645
Molar Refractivity
173.4642
Polarizability
68.21054
Polar Surface Area
172.24
Rotatable Bonds
16
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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