Molecule

ID:127285

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₁N₅O₅
Molecular Mass
575.69844
Exact Mass
575.31076944
Charge
0
InChI
InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
InChIKey
YDOTUXAWKBPQJW-NSLWYYNWSA-N
Canonic Smiles
CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
Isomeric Smiles
O=C1N2CCC[C@H]2[C@]2(O)O[C@](C(=O)N2[C@H]1CC(C)C)(NC(=O)[C@@H]1C=C2c3cccc4c3c(c[nH]4)C[C@H]2N(C)C1)C(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.88
LogD (pH = 5.5)
1.16
Log P
3.31
Rotatable Bonds
5
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
false
Acid pKa
7.78
Polar Surface Area
118.21
Polarizability
62.69
Molar Refractivity
158.11
LOG S
-6.83
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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