Molecule

ID:4420

General Information
Structure
MolImage
Molecular Formula
C₅₉H₈₉N₁₉O₁₃S
Molecular Mass
1304.52246
Exact Mass
1303.660795
Charge
0
InChI
InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1
InChIKey
QURWXBZNHXJZBE-MCDGZUPGSA-N
Canonic Smiles
OC[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)C1C[C@H](CN1C(=O)C1CCCN1C(=O)C(NC(=O)[C@@H](CCCN=C(N)N)N)CCCN=C(N)N)O
Isomeric Smiles
s1c(C[C@H](NC(=O)CNC(=O)C2N(C[C@H](O)C2)C(=O)C2N(CCC2)C(=O)C(NC(=O)[C@H](N)CCCN=C(N)N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N2C(C(=O)N3[C@@H]4[C@H](CC3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCC4)Cc3c(C2)cccc3)CO)ccc1
Calculated Properties
JChem
Acid pKa
3.4622498
H Acceptors
23
H Donor
15
LogD (pH = 5.5)
-14.416425
LogD (pH = 7.4)
-12.670704
Log P
-7.9869075
Molar Refractivity
332.9107
Polarizability
128.73781
Polar Surface Area
523.72
Rotatable Bonds
30
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.32
LOG S
-4.36
Solubility (Water)
5.70e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation