Molecule

ID:131543

General Information
Structure
MolImage
Molecular Formula
C₃₅H₄₈N₁₀O₁₅
Molecular Mass
848.81362
Exact Mass
848.33006089
Charge
0
InChI
InChI=1S/C35H48N10O15/c1-16(41-32(56)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(54)39-12-25(47)38-13-26(48)44-23(10-29(52)53)34(58)42-17(2)31(55)45-24(15-46)33(57)40-14-27(49)43-22(35(59)60)7-8-28(50)51/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,47)(H,39,54)(H,40,57)(H,41,56)(H,42,58)(H,43,49)(H,44,48)(H,45,55)(H,50,51)(H,52,53)(H,59,60)/t16-,17-,20-,22-,23-,24-/m0/s1
InChIKey
ZRZROXNBKJAOKB-GFVHOAGBSA-N
Canonic Smiles
OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)C)C
Isomeric Smiles
C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
Calculated Properties
JChem
Acid pKa
2.9074638
H Acceptors
16
H Donor
14
LogD (pH = 5.5)
-12.618787
LogD (pH = 7.4)
-15.887864
Log P
-9.403979
Molar Refractivity
199.4698
Polarizability
79.12747
Polar Surface Area
406.74
Rotatable Bonds
25
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
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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