Molecule

ID:130851

General Information
Structure
MolImage
Molecular Formula
C₆₆H₁₀₁N₁₇O₁₆SZn
Molecular Mass
1486.05744
Exact Mass
1483.66243324
Charge
0
InChI
InChI=1S/C66H103N17O16S.Zn/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90;/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88);/q;+2/p-2/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-;/m0./s1
InChIKey
NKULICGUDKGGRL-FCHFGNCGSA-L
Canonic Smiles
NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(=O)[O-])NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C1CN=C(S1)C(C(CC)C)N)CC(C)C)CCC(=O)[O-].[Zn+2]
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)C1CN=C(S1)C(C(C)CC)N)CC(=O)N)CC(=O)[O-])Cc1cnc[nH]1)Cc1ccccc1.[Zn+2]
Calculated Properties
JChem
Acid pKa
3.4586437
H Acceptors
20
H Donor
15
LogD (pH = 5.5)
-7.635476
LogD (pH = 7.4)
-7.1978397
Log P
-7.2495475
Molar Refractivity
385.3236
Polarizability
142.77258
Polar Surface Area
536.53
Rotatable Bonds
31
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
No Data Available
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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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