Molecule

ID:1193

General Information
Structure
MolImage
Molecular Formula
C₅₃H₆₇N₉O₁₀S
Molecular Mass
1022.21838
Exact Mass
1021.47316039
Charge
0
InChI
InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1
InChIKey
WTHRRGMBUAHGNI-MJWHERSYSA-N
Canonic Smiles
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H](NC(=O)C2N(C(=O)[C@@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CC(CS[C@@H]1CN3CCC1CC3)C(=O)C2)c1ccccc1
Isomeric Smiles
N12C(C(=O)N[C@@H](c3ccccc3)C(=O)O[C@H]([C@H](NC(=O)c3c(cccn3)O)C(=O)N[C@@H](C(=O)N3[C@H](C(=O)N([C@H](C1=O)Cc1ccc(cc1)N(C)C)C)CCC3)CC)C)CC(=O)C(C2)CS[C@H]1C2CCN(C1)CC2
Calculated Properties
JChem
Acid pKa
7.447674
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
0.40517336
LogD (pH = 7.4)
2.0695662
Log P
2.1781592
Molar Refractivity
272.8403
Polarizability
105.59297
Polar Surface Area
231.2
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.99
LOG S
-4.36
Solubility (Water)
4.45e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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