Molecule

ID:131012

General Information
Structure
MolImage
Molecular Formula
C₆₈H₉₉N₁₉O₁₄S₂
Molecular Mass
1470.76256
Exact Mass
1469.70603094
Charge
0
InChI
InChI=1S/C68H99N19O14S2/c69-65(70)75-18-4-14-45(79-54(90)34-68-31-39-24-40(32-68)26-41(25-39)33-68)56(92)81-46(15-5-19-76-66(71)72)62(98)86-21-7-17-52(86)63(99)87-36-42(89)28-53(87)61(97)78-35-55(91)80-49(29-43-12-8-22-102-43)58(94)85-51(37-88)60(96)83-48(27-38-10-2-1-3-11-38)57(93)84-50(30-44-13-9-23-103-44)59(95)82-47(64(100)101)16-6-20-77-67(73)74/h1-3,8-13,22-23,39-42,45-53,88-89H,4-7,14-21,24-37H2,(H,78,97)(H,79,90)(H,80,91)(H,81,92)(H,82,95)(H,83,96)(H,84,93)(H,85,94)(H,100,101)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t39-,40+,41-,42-,45-,46+,47+,48-,49+,50+,51+,52+,53+,68-/m1/s1
InChIKey
LTDPOXAWOYRJKV-ATTXSSDWSA-N
Canonic Smiles
OC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)Cc1cccs1)Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)C[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)CCCNC(=N)N)CCCNC(=N)N)O
Isomeric Smiles
c1ccc(cc1)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1N(C[C@@H](C1)O)C(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)[C@H](NC(=O)C[C@@]12C[C@H]3C[C@H](C1)C[C@@H](C2)C3)CCCNC(=N)N)CCCNC(=N)N)Cc1sccc1)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)Cc1sccc1
Calculated Properties
JChem
Acid pKa
-1.4145067
H Acceptors
23
H Donor
20
LogD (pH = 5.5)
-9.691711
LogD (pH = 7.4)
-9.673212
Log P
-5.580055
Molar Refractivity
407.7924
Polarizability
145.88205
Polar Surface Area
536.88
Rotatable Bonds
39
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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