Molecule

ID:131996

General Information
Structure
MolImage
Molecular Formula
C₄₃H₆₇N₁₃O₁₀
Molecular Mass
926.07318
Exact Mass
925.51338541
Charge
0
InChI
InChI=1S/C43H67N13O10/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48)/t24-,25-,29-,30-,31-,32-,34-,35-/m0/s1
InChIKey
XIEWFECSPPTVQN-YXRHCLBHSA-N
Canonic Smiles
CNCC(=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)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)Cc1nc[nH]c1)[C@H](CC)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC
Calculated Properties
JChem
Acid pKa
3.315412
H Acceptors
15
H Donor
13
LogD (pH = 5.5)
-7.1859517
LogD (pH = 7.4)
-4.774567
Log P
-3.8463035
Molar Refractivity
249.1628
Polarizability
92.95781
Polar Surface Area
355.05
Rotatable Bonds
26
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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