Molecule

ID:103532

General Information
Structure
MolImage
Molecular Formula
C₆₃H₉₈N₁₈O₁₄S
Molecular Mass
1363.62942
Exact Mass
1362.72306091
Charge
0
InChI
InChI=1S/C63H98N18O14S/c1-36(2)32-45(57(90)74-41(53(68)86)26-31-96-3)73-52(85)35-72-54(87)46(34-38-18-20-39(82)21-19-38)78-58(91)47(33-37-12-5-4-6-13-37)79-56(89)42(22-24-50(66)83)75-55(88)43(23-25-51(67)84)76-59(92)49-17-11-30-81(49)62(95)44(15-7-8-27-64)77-60(93)48-16-10-29-80(48)61(94)40(65)14-9-28-71-63(69)70/h4-6,12-13,18-21,36,40-49,82H,7-11,14-17,22-35,64-65H2,1-3H3,(H2,66,83)(H2,67,84)(H2,68,86)(H,72,87)(H,73,85)(H,74,90)(H,75,88)(H,76,92)(H,77,93)(H,78,91)(H,79,89)(H4,69,70,71)
InChIKey
MSKLWPIJUANGPO-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)Cc1ccc(cc1)O)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(Cc1ccc(O)cc1)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
9.429432
H Acceptors
19
H Donor
17
LogD (pH = 5.5)
-12.854055
LogD (pH = 7.4)
-10.478992
Log P
-5.750872
Molar Refractivity
364.1222
Polarizability
138.10344
Polar Surface Area
536.86
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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