Molecule

ID:126151

General Information
Structure
MolImage
Molecular Formula
C₄₉H₅₇N₁₁O₆
Molecular Mass
896.04698
Exact Mass
895.4493286
Charge
0
InChI
InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43?/m0/s1
InChIKey
RSJAXPUYVJKAAA-JPGJPTAESA-N
Canonic Smiles
NC(=NCCC[C@@H](C(=O)NCCn1c(=O)n(n(c1=O)c1ccccc1)c1ccccc1)NC(=O)CC1(CCCC1)CC(=O)N1CCN(CC1)C1c2ccccc2NC(=O)c2c1cccc2)N
Isomeric Smiles
O=c1n(c2ccccc2)n(c2ccccc2)c(=O)n1CCNC(=O)[C@@H](NC(=O)CC1(CCCC1)CC(=O)N1CCN(C2c3c(cccc3)NC(=O)c3ccccc23)CC1)CCCN=C(N)N
Calculated Properties
JChem
Acid pKa
11.573681
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
0.440432
LogD (pH = 7.4)
1.2303647
Log P
3.2905564
Molar Refractivity
249.8089
Polarizability
95.095375
Polar Surface Area
219.11
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
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