Molecule

ID:4287

General Information
Structure
MolImage
Molecular Formula
C₄₀H₆₃N₅O₁₀
Molecular Mass
773.95572
Exact Mass
773.45749324
Charge
0
InChI
InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/t23-,24+,25+,26+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKey
MESJISIEDVKBAM-NSKZDGTMSA-N
Canonic Smiles
CO[C@H]([C@H](C[C@@H](CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)[C@H](NC(=O)[C@H](N(C(=O)CC[C@H](NC(=O)[C@H]1C)C(=O)O)C)CC)C(=O)O)C(C)C)C)C)Cc1ccccc1
Isomeric Smiles
CC[C@H]1N(C)C(=O)CC[C@H](NC(=O)[C@@H](C)[C@H](CC[C@@H](C)C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@@H](NC(=O)[C@@H](C)[C@H](NC1=O)C(=O)O)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4556756
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-0.12233396
LogD (pH = 7.4)
-3.1996908
Log P
3.3590703
Molar Refractivity
203.1683
Polarizability
80.01552
Polar Surface Area
220.54
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.07
LOG S
-5.0
Solubility (Water)
7.70e-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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