Molecule

ID:132326

General Information
Structure
MolImage
Molecular Formula
C₃₉H₅₃N₉O₁₅S
Molecular Mass
919.95442
Exact Mass
919.33818304
Charge
0
InChI
InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)
InChIKey
IEQCUEXVAPAFMQ-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C1NC(=O)C2CC(CN2C(=O)C(CC(=O)O)NC(=O)C2CS(=O)c3c(CC(NC1=O)C(=O)NCC(=O)NC(C(CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)O)C)O
Isomeric Smiles
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)c3c(c4ccc(cc4[nH]3)O)CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C1CC(CN1C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O
Calculated Properties
JChem
Acid pKa
3.646986
H Acceptors
15
H Donor
13
LogD (pH = 5.5)
-8.704401
LogD (pH = 7.4)
-10.184677
Log P
-6.854337
Molar Refractivity
219.4847
Polarizability
87.1496
Polar Surface Area
375.09
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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