Molecule

ID:1751

General Information
Structure
MolImage
Molecular Formula
C₃₈H₅₇N₇O₁₀
Molecular Mass
771.90008
Exact Mass
771.41669106
Charge
0
InChI
InChI=1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28+,29-,30-/m1/s1
InChIKey
LKCWMWZIRUHWBW-GOGZTAQTSA-N
Canonic Smiles
NC(=N)NCCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC1CCCCC1)CCC(=O)O)NC(=O)C(=O)[C@H](NC(=O)OCc1ccccc1)CC1CCCCC1
Isomeric Smiles
NC(=N)NCCC[C@@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC1CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2714667
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
0.037188124
LogD (pH = 7.4)
-1.5887591
Log P
1.2491192
Molar Refractivity
208.9805
Polarizability
77.61224
Polar Surface Area
279.2
Rotatable Bonds
23
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.28
LOG S
-5.02
Solubility (Water)
7.35e-03 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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