Molecule

ID:132316

General Information
Structure
MolImage
Molecular Formula
C₆₅H₁₀₁N₁₅O₂₅
Molecular Mass
1492.58294
Exact Mass
1491.70930381
Charge
0
InChI
InChI=1S/C65H101N15O25/c1-10-31(7)51(80-61(100)39(23-29(3)4)73-59(98)41(26-45(68)83)75-56(95)37(18-21-46(84)85)70-53(92)33(9)69-54(93)35(66)25-48(88)89)63(102)76-42(27-49(90)91)60(99)77-43(28-81)62(101)74-40(24-34-15-13-12-14-16-34)58(97)72-36(17-20-44(67)82)55(94)71-38(19-22-47(86)87)57(96)79-52(32(8)11-2)64(103)78-50(30(5)6)65(104)105/h12-16,29-33,35-43,50-52,81H,10-11,17-28,66H2,1-9H3,(H2,67,82)(H2,68,83)(H,69,93)(H,70,92)(H,71,94)(H,72,97)(H,73,98)(H,74,101)(H,75,95)(H,76,102)(H,77,99)(H,78,103)(H,79,96)(H,80,100)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,104,105)/t31-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-,51-,52-/m0/s1
InChIKey
SLLIDJFLMJLJIA-CXWSTQGDSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](CC)C)CCC(=O)O)CCC(=O)N)Cc1ccccc1)CO)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)C)CCC(=O)O)CC(=O)N)CC(C)C)C
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N
Calculated Properties
JChem
Acid pKa
2.948158
H Acceptors
26
H Donor
21
LogD (pH = 5.5)
-15.11516
LogD (pH = 7.4)
-21.578138
Log P
-8.78828
Molar Refractivity
358.213
Polarizability
141.47704
Polar Surface Area
668.13
Rotatable Bonds
50
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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