Molecule

ID:128583

General Information
Structure
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Molecular Formula
C₃₈H₆₃N₇O₈
Molecular Mass
745.94892
Exact Mass
745.47381201
Charge
0
InChI
InChI=1S/C38H63N7O8/c1-7-23(5)31(36(50)42-29(38(52)53)20-22(3)4)43-34(48)28(21-25-14-16-26(46)17-15-25)41-35(49)30-13-11-19-45(30)37(51)32(24(6)8-2)44-33(47)27(40)12-9-10-18-39/h14-17,22-24,27-32,46H,7-13,18-21,39-40H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,52,53)/t23-,24-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
RZMLVIHXZGQADB-YLUGYNJDSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O)[C@H](CC)C)N
Isomeric Smiles
OC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@H](CC)C
Calculated Properties
JChem
Acid pKa
3.722833
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-2.6083295
LogD (pH = 7.4)
-0.9221936
Log P
-0.30734473
Molar Refractivity
199.4523
Polarizability
78.80942
Polar Surface Area
246.28
Rotatable Bonds
22
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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