Molecule

ID:134076

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₃N₅O₁₀
Molecular Mass
633.68992
Exact Mass
633.3009926
Charge
0
InChI
InChI=1S/C28H37N5O7.C2H4O2.H2O/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19;1-2(3)4;/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40);1H3,(H,3,4);1H2/t21-,22-,23-;;/m0../s1
InChIKey
QKDIOZBQOQJXFR-XQCXOTTHSA-N
Canonic Smiles
O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)N)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1.CC(=O)O.O
Isomeric Smiles
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N.CC(=O)O.O
Calculated Properties
JChem
Acid pKa
3.7021072
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-1.8625183
LogD (pH = 7.4)
-2.012467
Log P
-1.8638327
Molar Refractivity
145.5916
Polarizability
56.937946
Polar Surface Area
199.95
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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