Molecule

ID:132798

General Information
Structure
MolImage
Molecular Formula
C₅₄H₇₆N₁₄O₁₀
Molecular Mass
1081.26904
Exact Mass
1080.5868847
Charge
0
InChI
InChI=1S/C54H76N14O10/c1-32(2)28-41(66-47(72)36(55)29-33-14-6-3-7-15-33)50(75)67-42(31-35-18-10-5-11-19-35)51(76)64-39(23-25-45(57)70)53(78)68-27-13-21-43(68)52(77)63-38(22-24-44(56)69)49(74)62-37(20-12-26-61-54(59)60)48(73)65-40(46(58)71)30-34-16-8-4-9-17-34/h3-11,14-19,32,36-43H,12-13,20-31,55H2,1-2H3,(H2,56,69)(H2,57,70)(H2,58,71)(H,62,74)(H,63,77)(H,64,76)(H,65,73)(H,66,72)(H,67,75)(H4,59,60,61)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
HWYCFZUSOBOBIN-AQJXLSMYSA-N
Canonic Smiles
NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(C)C)Cc1ccccc1
Isomeric Smiles
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc1ccccc1)N
Calculated Properties
JChem
Acid pKa
11.476593
H Acceptors
14
H Donor
13
LogD (pH = 5.5)
-6.4421473
LogD (pH = 7.4)
-4.766168
Log P
-2.621044
Molar Refractivity
297.272
Polarizability
111.82687
Polar Surface Area
412.1
Rotatable Bonds
32
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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