Molecule

ID:130117

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₁N₉O₁₁
Molecular Mass
892.00884
Exact Mass
891.44905382
Charge
0
InChI
InChI=1S/C44H61N9O11/c1-22(2)35(46)40(59)51-36(23(3)4)41(60)50-32(19-25-12-14-27(55)15-13-25)43(62)53-18-8-11-33(53)39(58)49-31(20-26-21-47-29-10-7-6-9-28(26)29)38(57)52-37(24(5)54)42(61)48-30(44(63)64)16-17-34(45)56/h6-7,9-10,12-15,21-24,30-33,35-37,47,54-55H,8,11,16-20,46H2,1-5H3,(H2,45,56)(H,48,61)(H,49,58)(H,50,60)(H,51,59)(H,52,57)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1
InChIKey
VAEOIFAHJWMTKD-NMUVPRMFSA-N
Canonic Smiles
NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)O
Isomeric Smiles
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)O
Calculated Properties
JChem
Acid pKa
3.3606215
H Acceptors
12
H Donor
11
LogD (pH = 5.5)
-2.6976564
LogD (pH = 7.4)
-2.7561364
Log P
-2.6976807
Molar Refractivity
230.8425
Polarizability
91.487946
Polar Surface Area
328.47
Rotatable Bonds
22
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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