Molecule

ID:1537

General Information
Structure
MolImage
Molecular Formula
C₃₄H₅₀N₄O₉S
Molecular Mass
690.8472
Exact Mass
690.3298502
Charge
0
InChI
InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9-,12-11-,23-18-/t24-,25-,28-,31?,32-/m1/s1
InChIKey
SUYRLXYYZQTJHF-FUODUHIRSA-N
Canonic Smiles
CCN(CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\C(=C/[C@H](CC(=O)Cc1nc(C2=O)co1)O)\C)CC
Isomeric Smiles
S(=O)(=O)([C@H]1C2N(CC1)C(=O)c1nc(oc1)CC(=O)C[C@H](O)/C=C(\C=C/CNC(=O)/C=C\[C@H]([C@H](OC2=O)C(C)C)C)/C)CCN(CC)CC
Calculated Properties
JChem
Acid pKa
11.378627
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
-0.012025763
LogD (pH = 7.4)
1.4094774
Log P
1.581891
Molar Refractivity
182.8398
Polarizability
70.6918
Polar Surface Area
176.42
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.57
LOG S
-3.98
Solubility (Water)
7.16e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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