Molecule

ID:132317

General Information
Structure
MolImage
Molecular Formula
C₄₇H₇₀N₁₂O₁₂
Molecular Mass
995.1319
Exact Mass
994.52361574
Charge
0
InChI
InChI=1S/C45H64N12O9.C2H4O2.H2O/c1-25(2)36(55-38(59)31(46)12-8-18-50-45(47)48)41(62)52-32(20-28-14-16-30(58)17-15-28)39(60)56-37(26(3)4)42(63)53-33(22-29-23-49-24-51-29)43(64)57-19-9-13-35(57)40(61)54-34(44(65)66)21-27-10-6-5-7-11-27;1-2(3)4;/h5-7,10-11,14-17,23-26,31-37,58H,8-9,12-13,18-22,46H2,1-4H3,(H,49,51)(H,52,62)(H,53,63)(H,54,61)(H,55,59)(H,56,60)(H,65,66)(H4,47,48,50);1H3,(H,3,4);1H2/t31-,32-,33-,34-,35-,36-,37-;;/m0../s1
InChIKey
QVJGCLYZCFQPQT-PGCZNNRSSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)N.CC(=O)O.O
Isomeric Smiles
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)N.CC(=O)O.O
Calculated Properties
JChem
Acid pKa
3.4296021
H Acceptors
14
H Donor
12
LogD (pH = 5.5)
-4.7170258
LogD (pH = 7.4)
-2.3055136
Log P
-1.873056
Molar Refractivity
251.6027
Polarizability
93.88291
Polar Surface Area
339.94
Rotatable Bonds
24
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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