Molecule

ID:132059

General Information
Structure
MolImage
Molecular Formula
C₁₁₈H₁₇₃N₃₁O₃₃
Molecular Mass
2553.82412
Exact Mass
2552.28120715
Charge
0
InChI
InChI=1S/C118H173N31O33/c1-64(2)49-78(107(171)145-85(117(181)182)53-70-35-37-72(151)38-36-70)139-104(168)76(30-18-44-125-118(121)122)135-103(167)75(28-14-16-42-120)137-111(175)88-32-21-46-147(88)115(179)84(56-97(160)161)144-105(169)74(27-13-15-41-119)136-108(172)79(51-68-23-9-7-10-24-68)140-109(173)80(54-71-57-123-63-130-71)133-94(155)61-129-110(174)87-31-19-47-148(87)116(180)90-34-22-48-149(90)114(178)83(52-69-25-11-8-12-26-69)143-98(162)66(5)131-92(153)60-128-101(165)86(62-150)134-93(154)59-126-91(152)58-127-100(164)81(55-96(158)159)141-106(170)77(39-40-95(156)157)138-112(176)89-33-20-45-146(89)113(177)82(50-65(3)4)142-99(163)67(6)132-102(166)73-29-17-43-124-73/h7-12,23-26,35-38,57,63-67,73-90,124,150-151H,13-22,27-34,39-56,58-62,119-120H2,1-6H3,(H,123,130)(H,126,152)(H,127,164)(H,128,165)(H,129,174)(H,131,153)(H,132,166)(H,133,155)(H,134,154)(H,135,167)(H,136,172)(H,137,175)(H,138,176)(H,139,168)(H,140,173)(H,141,170)(H,142,163)(H,143,162)(H,144,169)(H,145,171)(H,156,157)(H,158,159)(H,160,161)(H,181,182)(H4,121,122,125)/t66-,67-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
InChIKey
YSFTYXKQUONNFY-NQXPEFQPSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C)CCCNC(=N)N)CCCCN)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C)CC(C)C)CCC(=O)O)CC(=O)O)CO)C)Cc1ccccc1)Cc1ccccc1
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1
Calculated Properties
JChem
Acid pKa
2.8692336
H Acceptors
40
H Donor
32
LogD (pH = 5.5)
-19.394316
LogD (pH = 7.4)
-19.383373
Log P
-19.381031
Molar Refractivity
651.3215
Polarizability
250.47931
Polar Surface Area
978.45
Rotatable Bonds
75
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation