Molecule

ID:131908

General Information
Structure
MolImage
Molecular Formula
C₅₀H₆₃N₉O₁₀
Molecular Mass
950.08952
Exact Mass
949.46978926
Charge
0
InChI
InChI=1S/C50H63N9O10/c1-30(2)25-42(50(66)69-29-37-21-23-52-24-22-37)57-49(65)43(31(3)4)58-48(64)41(27-35-15-11-8-12-16-35)56-47(63)40(28-36-17-19-38(20-18-36)59(67)68)55-45(61)33(6)53-44(60)32(5)54-46(62)39(51)26-34-13-9-7-10-14-34/h7-24,30-33,39-43H,25-29,51H2,1-6H3,(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H,57,65)(H,58,64)/t32-,33-,39-,40-,41-,42-,43-/m0/s1
InChIKey
GHSCHCKVTVGANO-RQHOAPLWSA-N
Canonic Smiles
CC(C[C@@H](C(=O)OCc1ccncc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)C)C)Cc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)C
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccncc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)N
Calculated Properties
JChem
Acid pKa
11.364247
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
1.6503876
LogD (pH = 7.4)
3.4223845
Log P
3.9054382
Molar Refractivity
255.3574
Polarizability
99.39524
Polar Surface Area
285.63
Rotatable Bonds
26
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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