Molecule

ID:131824

General Information
Structure
MolImage
Molecular Formula
C₃₉H₆₄N₈O₁₀
Molecular Mass
804.97306
Exact Mass
804.47454029
Charge
0
InChI
InChI=1S/C39H64N8O10/c1-7-8-16-28(39(56)57)44-37(54)30(19-23(2)3)47(6)31(48)22-42-38(55)33(24(4)5)46-36(53)29(20-25-14-10-9-11-15-25)45-35(52)27(17-12-13-18-40)43-34(51)26(41)21-32(49)50/h9-11,14-15,23-24,26-30,33H,7-8,12-13,16-22,40-41H2,1-6H3,(H,42,55)(H,43,51)(H,44,54)(H,45,52)(H,46,53)(H,49,50)(H,56,57)/t26-,27-,28-,29-,30-,33-/m0/s1
InChIKey
PLJWDMCXCWRSKI-HLYNNXGTSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O)CCCC)CC(C)C)C)C(C)C)Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
Isomeric Smiles
CCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.281743
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-4.2375197
LogD (pH = 7.4)
-4.2843947
Log P
-4.2322745
Molar Refractivity
209.0463
Polarizability
82.5755
Polar Surface Area
292.45
Rotatable Bonds
27
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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