Molecule

ID:106481

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₁ClN₄O₇
Molecular Mass
593.11144
Exact Mass
592.26637735
Charge
0
InChI
InChI=1S/C29H41ClN4O7/c1-18(2)15-22(32-25(36)12-13-26(37)41-4)27(38)31-19(3)29(40)34-14-8-11-23(34)28(39)33-21(24(35)17-30)16-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-23H,8,11-17H2,1-4H3,(H,31,38)(H,32,36)(H,33,39)/t19-,21-,22-,23-/m0/s1
InChIKey
ZERXVRQEMHLCJO-UDIDDNNKSA-N
Canonic Smiles
ClCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)OC)CC(C)C)C
Isomeric Smiles
COC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.793975
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.6514063
LogD (pH = 7.4)
1.651391
Log P
1.6514065
Molar Refractivity
151.7817
Polarizability
59.576477
Polar Surface Area
150.98
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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