Molecule

ID:131551

General Information
Structure
MolImage
Molecular Formula
C₅₂H₈₄N₁₈O₁₁
Molecular Mass
1137.33736
Exact Mass
1136.6566956
Charge
0
InChI
InChI=1S/C52H84N18O11/c1-5-30(4)42(48(79)68-37(49(80)81)16-11-23-62-52(58)59)70-45(76)36(15-10-22-61-51(56)57)66-44(75)35(14-9-21-60-50(54)55)67-46(77)38(24-29(2)3)69-47(78)39(26-31-12-7-6-8-13-31)65-41(73)28-63-40(72)27-64-43(74)34(53)25-32-17-19-33(71)20-18-32/h6-8,12-13,17-20,29-30,34-39,42,71H,5,9-11,14-16,21-28,53H2,1-4H3,(H,63,72)(H,64,74)(H,65,73)(H,66,75)(H,67,77)(H,68,79)(H,69,78)(H,70,76)(H,80,81)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t30-,34-,35-,36-,37-,38-,39-,42-/m0/s1
InChIKey
CZWWJMLXKYUVTQ-VCZUSBFASA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H](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)CCCNC(=N)N)C
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
3.5668552
H Acceptors
21
H Donor
20
LogD (pH = 5.5)
-11.796928
LogD (pH = 7.4)
-10.11232
Log P
-7.230156
Molar Refractivity
328.6552
Polarizability
115.14514
Polar Surface Area
502.05
Rotatable Bonds
37
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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