Molecule

ID:3146

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₉N₉O₁₀S₂
Molecular Mass
723.86226
Exact Mass
723.30438081
Charge
0
InChI
InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17+,18+,19-/m0/s1
InChIKey
PHDOXVGRXXAYEB-MANSERQUSA-N
Canonic Smiles
SC[C@H](C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CS)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](N)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6423507
H Acceptors
13
H Donor
13
LogD (pH = 5.5)
-13.745986
LogD (pH = 7.4)
-12.413879
Log P
-11.263303
Molar Refractivity
176.7984
Polarizability
69.76017
Polar Surface Area
313.27
Rotatable Bonds
27
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.73
LOG S
-4.78
Solubility (Water)
1.21e-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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