Molecule

ID:126129

General Information
Structure
MolImage
Molecular Formula
C₅₄H₇₇N₁₃O₁₂
Molecular Mass
1100.26908
Exact Mass
1099.58146497
Charge
0
InChI
InChI=1S/C54H77N13O12/c1-32(2)26-41(65-51(76)42(28-33-10-4-3-5-11-33)62-46(71)31-60-45(70)30-61-47(72)38(56)27-34-15-19-36(68)20-16-34)50(75)64-40(13-8-24-59-54(57)58)48(73)63-39(12-6-7-23-55)49(74)66-43(29-35-17-21-37(69)22-18-35)52(77)67-25-9-14-44(67)53(78)79/h3-5,10-11,15-22,32,38-44,68-69H,6-9,12-14,23-31,55-56H2,1-2H3,(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,64,75)(H,65,76)(H,66,74)(H,78,79)(H4,57,58,59)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
RTXIYIQLESPXIV-VLOLPVCOSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)CCCNC(=N)N
Isomeric Smiles
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3034422
H Acceptors
17
H Donor
15
LogD (pH = 5.5)
-8.006285
LogD (pH = 7.4)
-5.9155354
Log P
-4.2889857
Molar Refractivity
299.8082
Polarizability
112.69429
Polar Surface Area
415.71
Rotatable Bonds
32
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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