Molecule

ID:141

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₈N₄O₁₀
Molecular Mass
602.63282
Exact Mass
602.25879344
Charge
0
InChI
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1
InChIKey
AHEVKYYGXVEWNO-UEPZRUIBSA-N
Canonic Smiles
N[C@H](C(=O)O)CCCCNCNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O
Isomeric Smiles
c1cc(c2c(c1)[C@@]([C@@H]1C(=C([C@]3([C@@H](C1)[C@@H](C(=C(C3=O)C(=O)NCNCCCC[C@H](N)C(=O)O)O)N(C)C)O)O)C2=O)(C)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-7.24
LogD (pH = 5.5)
-8.64
Log P
-7.14
Rotatable Bonds
10
H Donor
9
H Acceptors
13
Lipinski's Rule of Five
false
Acid pKa
2.51
Polar Surface Area
242.98
Polarizability
62.48
Molar Refractivity
154.51
LOG S
-2.12
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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