Molecule

ID:126220

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₂N₆O₇
Molecular Mass
610.70118
Exact Mass
610.31149771
Charge
0
InChI
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
InChIKey
VYCMAAOURFJIHD-PJNXIOHISA-N
Canonic Smiles
CC(C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC1=O)Cc1c[nH]c2c1cccc2)CC(=O)O)C(C)C)C
Isomeric Smiles
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)Cc1c[nH]c2ccccc12
Calculated Properties
JChem
Acid pKa
4.044945
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-0.6214315
LogD (pH = 7.4)
-2.2879717
Log P
0.8449524
Molar Refractivity
158.5862
Polarizability
63.051422
Polar Surface Area
189.8
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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