Molecule

ID:103232

General Information
Structure
MolImage
Molecular Formula
C₅₄H₈₅N₁₃O₁₅S
Molecular Mass
1188.3958
Exact Mass
1187.60088009
Charge
0
InChI
InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)
InChIKey
AYLPVIWBPZMVSH-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)C(CC)C)Cc1ccccc1)C)CC(=O)O)NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)CO
Isomeric Smiles
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N
Calculated Properties
JChem
Acid pKa
3.69314
H Acceptors
16
H Donor
14
LogD (pH = 5.5)
-6.552739
LogD (pH = 7.4)
-6.5479746
Log P
-6.547631
Molar Refractivity
299.9484
Polarizability
117.86289
Polar Surface Area
437.95
Rotatable Bonds
36
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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