Molecule

ID:4245

General Information
Structure
Molecular Formula
C₂₉H₄₂N₄O₇
Molecular Mass
558.66638
Exact Mass
558.3053497
Charge
0
InChI
InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21-,23-,24-/m0/s1
InChIKey
NUDVEHBHDBJSMD-AKNJTNLOSA-N
Canonic Smiles
CCOC(=O)/C=C/[C@H](NC(=O)[C@H](c1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C[C@@H]1CCNC1=O
Isomeric Smiles
CCOC(=O)/C=C/[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.058449
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.491795
LogD (pH = 7.4)
2.4917872
Log P
2.4917955
Molar Refractivity
149.0132
Polarizability
58.066456
Polar Surface Area
151.93
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.04
LOG S
-4.89
Solubility (Water)
7.19e-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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