Molecule

ID:106421

General Information
Structure
MolImage
Molecular Formula
C₃₄H₄₈N₈O₁₁
Molecular Mass
744.79192
Exact Mass
744.3442544
Charge
0
InChI
InChI=1S/C34H48N8O11/c1-5-18(2)30(42-25(43)11-13-28(47)52-4)33(51)41-23(10-12-27(45)46)31(49)38-17-26(44)40-22(7-6-14-37-34(35)36)32(50)39-20-8-9-21-19(3)15-29(48)53-24(21)16-20/h8-9,15-16,18,22-23,30H,5-7,10-14,17H2,1-4H3,(H,38,49)(H,39,50)(H,40,44)(H,41,51)(H,42,43)(H,45,46)(H4,35,36,37)/t18-,22-,23-,30-/m0/s1
InChIKey
ZCGSBXYXFJJMTC-NVZQBYDXSA-N
Canonic Smiles
COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)CCC(=O)O)[C@H](CC)C
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)CCC(=O)OC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
3.7104247
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-3.005672
LogD (pH = 7.4)
-2.9999764
Log P
-3.000013
Molar Refractivity
198.8645
Polarizability
72.336784
Polar Surface Area
297.3
Rotatable Bonds
22
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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