Molecule

ID:824

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₅O₈S₂
Molecular Mass
539.5819
Exact Mass
539.11445479
Charge
0
InChI
InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1
InChIKey
YPBATNHYBCGSSN-VWPFQQQWSA-N
Canonic Smiles
O=C([C@@H](c1ccccc1)NC(=O)N1CCN(C1=O)S(=O)(=O)C)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(S(=O)(=O)C)C1=O)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-4.22
LogD (pH = 5.5)
-2.85
Log P
-0.84
Rotatable Bonds
5
H Donor
3
H Acceptors
8
Lipinski's Rule of Five
false
Acid pKa
3.49
Polar Surface Area
173.50
Polarizability
51.84
Molar Refractivity
124.88
LOG S
-5.51
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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