Molecule

ID:1457

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₁N₇O₆
Molecular Mass
607.70054
Exact Mass
607.31183207
Charge
0
InChI
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m1/s1
InChIKey
MRXDGVXSWIXTQL-ZFXZZAOISA-N
Canonic Smiles
O=C[C@H](NC(=O)[C@H](NC(=O)[C@@H]([C@H]1CCNC(=N)N1)NC(=O)N[C@@H](C(=O)O)Cc1ccccc1)CC(C)C)Cc1ccccc1
Isomeric Smiles
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H]1CCNC(=N)N1)C(=O)N[C@H](Cc1ccccc1)C=O
Calculated Properties
JChem
Acid pKa
3.710411
H Acceptors
9
H Donor
8
LogD (pH = 5.5)
-0.40035507
LogD (pH = 7.4)
-0.39465985
Log P
-0.3946965
Molar Refractivity
171.931
Polarizability
62.600903
Polar Surface Area
201.61
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.03
LOG S
-4.52
Solubility (Water)
1.82e-02 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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