Molecule

ID:106535

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₁N₁₃O₁₃S
Molecular Mass
1012.09944
Exact Mass
1011.42325008
Charge
0
InChI
InChI=1S/C44H61N13O13S/c1-24(2)18-31(53-42(64)35-11-7-16-55(35)34-13-12-26(56(67)68)20-36(34)57(69)70)38(60)49-22-37(59)50-29(14-17-71-3)39(61)52-32(19-25-21-48-28-9-5-4-8-27(25)28)40(62)54-33(23-58)41(63)51-30(43(65)66)10-6-15-47-44(45)46/h4-5,8-9,12-13,20-21,24,29-33,35,48,58H,6-7,10-11,14-19,22-23H2,1-3H3,(H,49,60)(H,50,59)(H,51,63)(H,52,61)(H,53,64)(H,54,62)(H,65,66)(H4,45,46,47)/t29-,30-,31-,32-,33-,35-/m0/s1
InChIKey
AZDJGXPMCRXEQN-SUUSVYONSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CO)Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC(C)C
Isomeric Smiles
CSCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4373934
H Acceptors
17
H Donor
12
LogD (pH = 5.5)
-1.6754396
LogD (pH = 7.4)
-1.6724211
Log P
-1.6724509
Molar Refractivity
269.2347
Polarizability
99.25326
Polar Surface Area
404.7
Rotatable Bonds
28
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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