Molecule

ID:2499

General Information
Structure
Molecular Formula
C₃₇H₅₅ClN₈O₅
Molecular Mass
727.3362
Exact Mass
726.39839458
Charge
0
InChI
InChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31+/m1/s1
InChIKey
SQZXWXXIPWXBCL-OJZNMFIDSA-N
Canonic Smiles
O[C@@H](CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)C(=O)c1cnc(c(n1)Cl)N1CCN(CC1)C)C[C@@H](C(=O)N[C@H]1[C@H](C)CC[C@@H]1O)Cc1ccccc1
Isomeric Smiles
C[C@@H]1CC[C@H](O)[C@H]1NC(=O)[C@H](C[C@@H](O)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)C(=O)c1cnc(N2CCN(C)CC2)c(Cl)n1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.929499
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
0.94639146
LogD (pH = 7.4)
2.1154878
Log P
2.1595247
Molar Refractivity
199.044
Polarizability
76.52072
Polar Surface Area
154.47
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.61
LOG S
-3.84
Solubility (Water)
1.04e-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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