Molecule

ID:133723

General Information
Structure
MolImage
Molecular Formula
C₃₅H₆₇N₁₇O₁₁
Molecular Mass
902.01378
Exact Mass
901.52059605
Charge
0
InChI
InChI=1S/C35H67N17O11/c1-18(26(56)51-23(32(62)63)11-12-25(54)55)47-28(58)21(9-5-15-45-34(40)41)50-31(61)24(17-53)52-30(60)22(10-6-16-46-35(42)43)49-29(59)20(8-2-3-13-36)48-27(57)19(37)7-4-14-44-33(38)39/h18-24,53H,2-17,36-37H2,1H3,(H,47,58)(H,48,57)(H,49,59)(H,50,61)(H,51,56)(H,52,60)(H,54,55)(H,62,63)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)/t18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKey
BVKSYBQAXBWINI-LQDRYOBXSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)C)CCCNC(=N)N)CO)CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N
Calculated Properties
JChem
Acid pKa
3.0103164
H Acceptors
22
H Donor
20
LogD (pH = 5.5)
-18.997404
LogD (pH = 7.4)
-16.88206
Log P
-11.801992
Molar Refractivity
254.2054
Polarizability
86.61855
Polar Surface Area
507.17
Rotatable Bonds
33
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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