Molecule

ID:132760

General Information
Structure
MolImage
Molecular Formula
C₇₁H₁₁₂F₃N₂₃O₁₈S
Molecular Mass
1664.8524896
Exact Mass
1663.82284952
Charge
0
InChI
InChI=1S/C69H111N23O16S.C2HF3O2/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40;3-2(4,5)1(6)7/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79);(H,6,7)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-;/m0./s1
InChIKey
IUOVYCLNUOUEHV-PDGAQFIRSA-N
Canonic Smiles
OC(=O)C(F)(F)F.NCCCC[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)N)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CO
Isomeric Smiles
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)N.C(=O)(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.462155
H Acceptors
25
H Donor
21
LogD (pH = 5.5)
-18.060528
LogD (pH = 7.4)
-15.473112
Log P
-10.089701
Molar Refractivity
417.9026
Polarizability
154.45618
Polar Surface Area
627.97
Rotatable Bonds
48
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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