Molecule

ID:103531

General Information
Structure
MolImage
Molecular Formula
C₆₃H₉₈N₁₈O₁₃S
Molecular Mass
1347.63002
Exact Mass
1346.72814629
Charge
0
InChI
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)
InChIKey
ADNPLDHMAVUMIW-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)N1CCCC1C(=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)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
Isomeric Smiles
CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CCCNC(=N)N)C(=O)N
Calculated Properties
JChem
Acid pKa
11.489009
H Acceptors
18
H Donor
16
LogD (pH = 5.5)
-12.555391
LogD (pH = 7.4)
-10.45033
Log P
-5.7525854
Molar Refractivity
362.1413
Polarizability
137.45898
Polar Surface Area
516.63
Rotatable Bonds
42
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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