Molecule

ID:130510

General Information
Structure
MolImage
Molecular Formula
C₆₄H₈₃N₁₇O₁₂
Molecular Mass
1282.45052
Exact Mass
1281.64071118
Charge
0
InChI
InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1
InChIKey
GJKXGJCSJWBJEZ-XRSSZCMZSA-N
Canonic Smiles
CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)CO)CC(C)C)CCCNC(=N)N
Isomeric Smiles
c12c(C[C@@H](NC(=O)[C@H](Cc3ccc(cc3)O)NC(=O)[C@@H](NC(=O)[C@H](Cc3c4c([nH]c3)cccc4)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H]3NC(=O)CC3)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)NCC)CCCNC(=N)N)CC(C)C)c[nH]c1cccc2
Calculated Properties
JChem
Acid pKa
9.489441
H Acceptors
16
H Donor
17
LogD (pH = 5.5)
-4.6005955
LogD (pH = 7.4)
-3.5863442
Log P
-1.9002702
Molar Refractivity
349.2736
Polarizability
133.11295
Polar Surface Area
444.83
Rotatable Bonds
32
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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