Molecule

ID:4158

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₇N₇O₆S
Molecular Mass
587.69098
Exact Mass
587.25260294
Charge
0
InChI
InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1
InChIKey
UBGNMISWPGURDN-XORNHQRDSA-N
Canonic Smiles
CC[C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=N)N)NS(=O)(=O)Cc1cccc(c1)C(=O)O)C
Isomeric Smiles
N=C(N)CC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1cc(ccc1)C(=O)O)[C@H](C)CC)C(=O)NCc1ccc(cc1)C(=N)N
Calculated Properties
JChem
Acid pKa
4.0283623
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-4.0358043
LogD (pH = 7.4)
-4.0206227
Log P
-3.6767159
Molar Refractivity
174.6394
Polarizability
59.55733
Polar Surface Area
241.41
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.09
LOG S
-4.15
Solubility (Water)
4.18e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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