Molecule

ID:131007

General Information
Structure
MolImage
Molecular Formula
C₁₁₄H₁₈₁N₃₁O₂₈S
Molecular Mass
2465.91284
Exact Mass
2464.34130531
Charge
0
InChI
InChI=1S/C114H181N31O28S/c1-12-65(7)94(143-88(149)55-119)113(172)125-59-90(151)130-74(38-24-28-45-116)101(160)138-81(51-70-33-19-15-20-34-70)107(166)136-79(49-63(3)4)106(165)139-83(53-72-56-122-62-126-72)108(167)142-86(61-147)111(170)128-67(9)97(156)132-75(39-25-29-46-117)102(161)133-76(40-26-30-47-118)103(162)137-80(50-69-31-17-14-18-32-69)99(158)123-57-89(150)129-73(37-23-27-44-115)100(159)127-68(10)98(157)135-82(52-71-35-21-16-22-36-71)110(169)144-93(64(5)6)112(171)124-58-91(152)131-77(41-42-92(153)154)105(164)145-95(66(8)13-2)114(173)134-78(43-48-174-11)104(163)140-84(54-87(120)148)109(168)141-85(60-146)96(121)155/h14-22,31-36,56,62-68,73-86,93-95,146-147H,12-13,23-30,37-55,57-61,115-119H2,1-11H3,(H2,120,148)(H2,121,155)(H,122,126)(H,123,158)(H,124,171)(H,125,172)(H,127,159)(H,128,170)(H,129,150)(H,130,151)(H,131,152)(H,132,156)(H,133,161)(H,134,173)(H,135,157)(H,136,166)(H,137,162)(H,138,160)(H,139,165)(H,140,163)(H,141,168)(H,142,167)(H,143,149)(H,144,169)(H,145,164)(H,153,154)/t65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-,94-,95-/m1/s1
InChIKey
VBHOTDXAQOWLHQ-ONJVDTHJSA-N
Canonic Smiles
NCCCC[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=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)N)CO)CC(=O)N)CCSC)[C@@H](CC)C)CCC(=O)O)C(C)C)Cc1ccccc1)C)CCCCN)Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H]([C@@H](CC)C)NC(=O)CN)CCCCN)Cc1ccccc1)CC(C)C)Cc1nc[nH]c1)CO)C)CCCCN
Isomeric Smiles
CC[C@@H](C)[C@H](C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](CCSC)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](CO)C(=O)N)NC(=O)CN
Calculated Properties
JChem
Acid pKa
3.609873
H Acceptors
34
H Donor
33
LogD (pH = 5.5)
-24.266697
LogD (pH = 7.4)
-20.235832
Log P
-12.620802
Molar Refractivity
633.675
Polarizability
249.21127
Polar Surface Area
962.92
Rotatable Bonds
86
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...