Molecule

ID:106447

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₁N₅O₁₁
Molecular Mass
671.69484
Exact Mass
671.28025716
Charge
0
InChI
InChI=1S/C32H41N5O11/c1-5-16(2)28(33-18(4)38)31(46)35-21(10-11-25(39)40)32(47)37-12-6-7-23(37)30(45)36-22(15-26(41)42)29(44)34-19-8-9-20-17(3)13-27(43)48-24(20)14-19/h8-9,13-14,16,21-23,28H,5-7,10-12,15H2,1-4H3,(H,33,38)(H,34,44)(H,35,46)(H,36,45)(H,39,40)(H,41,42)/t16-,21-,22-,23-,28-/m0/s1
InChIKey
XDMHHBKPMUGLEA-MNTOYCOOSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CC(=O)O)CCC(=O)O)NC(=O)C)C
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
3.5830705
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-3.3933961
LogD (pH = 7.4)
-6.606945
Log P
-0.21584456
Molar Refractivity
167.9947
Polarizability
64.66461
Polar Surface Area
237.61
Rotatable Bonds
15
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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