Molecule

ID:130923

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₁N₅O₉S
Molecular Mass
647.73964
Exact Mass
647.26249892
Charge
0
InChI
InChI=1S/C28H37N5O7S.C2H4O2/c1-17(31-26(37)21(29)14-19-8-10-20(34)11-9-19)25(36)30-16-24(35)32-23(15-18-6-4-3-5-7-18)27(38)33-22(28(39)40)12-13-41-2;1-2(3)4/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)(H,33,38)(H,39,40);1H3,(H,3,4)/t17-,21+,22-,23+;/m1./s1
InChIKey
PLNYJKTXNBXJNZ-UJKXDIGWSA-N
Canonic Smiles
CC(=O)O.CSCC[C@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C
Isomeric Smiles
C[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCSC)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N.CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6128778
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-1.8967292
LogD (pH = 7.4)
-2.0477667
Log P
-1.8987638
Molar Refractivity
153.5006
Polarizability
60.003098
Polar Surface Area
199.95
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation