Molecule

ID:129383

General Information
Structure
MolImage
Molecular Formula
C₄₂H₆₅N₁₃O₁₀
Molecular Mass
912.0466
Exact Mass
911.49773535
Charge
0
InChI
InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1
InChIKey
PFGWGEPQIUAZME-NXSMLHPHSA-N
Canonic Smiles
CNCC(=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)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCCN=C(N)N
Isomeric Smiles
C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC
Calculated Properties
JChem
Acid pKa
3.4140317
H Acceptors
15
H Donor
12
LogD (pH = 5.5)
-7.7682366
LogD (pH = 7.4)
-5.6235723
Log P
-4.689107
Molar Refractivity
234.8347
Polarizability
91.12914
Polar Surface Area
357.55
Rotatable Bonds
25
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
No Data Available
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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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