Molecule

ID:3290

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₁N₉O₁₀
Molecular Mass
675.69014
Exact Mass
675.29763856
Charge
0
InChI
InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17-,18-,19-,20-/m1/s1
InChIKey
UHBHXSDKGLPPGO-YHUYVZNPSA-N
Canonic Smiles
CNC(=O)NC(=N)NCCC[C@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](N(C1=O)C)Cc1ccccc1)C(=O)O)C(=O)O
Isomeric Smiles
CNC(=O)NC(=N)NCCC[C@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1531534
H Acceptors
12
H Donor
10
LogD (pH = 5.5)
-6.500726
LogD (pH = 7.4)
-8.349885
Log P
-5.1354184
Molar Refractivity
174.5165
Polarizability
63.619656
Polar Surface Area
288.32
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.83
LOG S
-3.6
Solubility (Water)
1.71e-01 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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