Molecule

ID:134281

General Information
Structure
MolImage
Molecular Formula
C₇₅H₁₂₇N₂₇O₁₅
Molecular Mass
1646.98278
Exact Mass
1646.0004965
Charge
0
InChI
InChI=1S/C75H127N27O15/c1-43(2)37-55(101-68(113)57(40-45-17-6-5-7-18-45)93-60(105)42-91-59(104)41-92-61(106)48(78)39-46-26-28-47(103)29-27-46)66(111)96-51(22-13-33-88-73(81)82)63(108)94-50(21-12-32-87-72(79)80)62(107)95-52(23-14-34-89-74(83)84)64(109)98-53(24-15-35-90-75(85)86)70(115)102-36-16-25-58(102)69(114)97-49(19-8-10-30-76)65(110)100-56(38-44(3)4)67(112)99-54(71(116)117)20-9-11-31-77/h5-7,17-18,26-29,43-44,48-58,103H,8-16,19-25,30-42,76-78H2,1-4H3,(H,91,104)(H,92,106)(H,93,105)(H,94,108)(H,95,107)(H,96,111)(H,97,114)(H,98,109)(H,99,112)(H,100,110)(H,101,113)(H,116,117)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)
InChIKey
BARJCTQEOHKYQV-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
Isomeric Smiles
CC(C)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
3.6786072
H Acceptors
30
H Donor
28
LogD (pH = 5.5)
-23.386894
LogD (pH = 7.4)
-20.853806
Log P
-8.528402
Molar Refractivity
473.6611
Polarizability
167.75389
Polar Surface Area
723.6
Rotatable Bonds
56
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...