Molecule

ID:132151

General Information
Structure
MolImage
Molecular Formula
C₇₃H₁₀₁N₁₉O₁₇
Molecular Mass
1516.70014
Exact Mass
1515.76228287
Charge
0
InChI
InChI=1S/C73H101N19O17/c1-41(2)60(71(108)109)91-70(107)56-24-15-35-92(56)58(95)40-82-63(100)53(37-43-16-7-4-8-17-43)89-69(106)55(39-45-20-11-6-12-21-45)90-66(103)50(23-14-34-81-73(78)79)85-65(102)49(22-13-33-80-72(76)77)86-68(105)54(38-44-18-9-5-10-19-44)88-61(98)42(3)83-64(101)52(30-32-59(96)97)87-67(104)51(29-31-57(75)94)84-62(99)48(74)36-46-25-27-47(93)28-26-46/h4-12,16-21,25-28,41-42,48-56,60,93H,13-15,22-24,29-40,74H2,1-3H3,(H2,75,94)(H,82,100)(H,83,101)(H,84,99)(H,85,102)(H,86,105)(H,87,104)(H,88,98)(H,89,106)(H,90,103)(H,91,107)(H,96,97)(H,108,109)(H4,76,77,80)(H4,78,79,81)
InChIKey
DBJLFIMKNWBLRQ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)Cc1ccccc1)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)CCC(=O)N)CCC(=O)O)C)Cc1ccccc1
Isomeric Smiles
CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
3.2775555
H Acceptors
24
H Donor
21
LogD (pH = 5.5)
-8.37253
LogD (pH = 7.4)
-6.693218
Log P
-6.332445
Molar Refractivity
413.671
Polarizability
152.6041
Polar Surface Area
599.05
Rotatable Bonds
45
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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