Molecule

ID:3805

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₇N₅O₇
Molecular Mass
577.71278
Exact Mass
577.34754887
Charge
0
InChI
InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19+,21-,22-,24-,25-/m0/s1
InChIKey
IUDCAKKZLXFOQA-FDCFHUKCSA-N
Canonic Smiles
COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@H](NC(=O)[C@@H](N)C)C)Cc1ccccc1)O
Isomeric Smiles
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
12.053203
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-1.8602005
LogD (pH = 7.4)
-0.17130598
Log P
0.59557337
Molar Refractivity
152.408
Polarizability
60.493626
Polar Surface Area
188.95
Rotatable Bonds
17
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.22
LOG S
-4.39
Solubility (Water)
2.37e-02 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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