Molecule

ID:106533

General Information
Structure
MolImage
Molecular Formula
C₃₄H₅₃N₉O₁₈S₄
Molecular Mass
1004.09412
Exact Mass
1003.2391399
Charge
0
InChI
InChI=1S/C34H53N9O18S4/c35-14(31(54)55)1-5-22(44)38-19(11-63)28(51)41-16(33(58)59)3-7-24(46)40-21(13-65)30(53)43-17(34(60)61)4-8-25(47)39-20(12-64)29(52)42-15(32(56)57)2-6-23(45)37-18(10-62)27(50)36-9-26(48)49/h14-21,62-65H,1-13,35H2,(H,36,50)(H,37,45)(H,38,44)(H,39,47)(H,40,46)(H,41,51)(H,42,52)(H,43,53)(H,48,49)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKey
RXJVIYXWFHKGJE-QKSWPAOXSA-N
Canonic Smiles
SC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)NCC(=O)O)CS)CS)NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS
Isomeric Smiles
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-22.53
LogD (pH = 5.5)
-16.22
Log P
-9.14
Rotatable Bonds
33
H Donor
18
H Acceptors
19
Lipinski's Rule of Five
false
Acid pKa
1.91
Polar Surface Area
445.32
Polarizability
96.30
Molar Refractivity
228.45
LOG S
-1.11
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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