Molecule

ID:133466

General Information
Structure
MolImage
Molecular Formula
C₆₇H₁₁₈N₂₆O₁₇
Molecular Mass
1559.81782
Exact Mass
1558.91682645
Charge
0
InChI
InChI=1S/C67H118N26O17/c1-35(2)30-45(61(106)88-43(22-15-29-81-67(77)78)57(102)89-44(23-24-49(71)95)59(104)87-41(20-10-12-26-69)58(103)92-47(32-50(72)96)62(107)93-52(36(3)4)64(109)110)91-63(108)48(34-94)84-51(97)33-82-55(100)40(19-9-11-25-68)86-56(101)42(21-14-28-80-66(75)76)85-53(98)37(5)83-60(105)46(31-38-16-7-6-8-17-38)90-54(99)39(70)18-13-27-79-65(73)74/h6-8,16-17,35-37,39-48,52,94H,9-15,18-34,68-70H2,1-5H3,(H2,71,95)(H2,72,96)(H,82,100)(H,83,105)(H,84,97)(H,85,98)(H,86,101)(H,87,104)(H,88,106)(H,89,102)(H,90,99)(H,91,108)(H,92,103)(H,93,107)(H,109,110)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1
InChIKey
JLTBKSGYPRXXGI-WMJPZMSUSA-N
Canonic Smiles
NCCCC[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[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)N)CCCCN)CCC(=O)N)CCCNC(=N)N)CC(C)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)Cc1ccccc1)C)CCCNC(=N)N
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N
Calculated Properties
JChem
Acid pKa
3.3463705
H Acceptors
29
H Donor
28
LogD (pH = 5.5)
-25.165287
LogD (pH = 7.4)
-22.634417
Log P
-12.49661
Molar Refractivity
427.7761
Polarizability
154.8178
Polar Surface Area
756.67
Rotatable Bonds
56
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
No Data Available
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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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