CID 155511728

C43H46Cl2FN5O7 — CID 155511728

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCCOCCOCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C43H46Cl2FN5O7/c44-26-12-13-30-32(23-26)48-41(56)43(30)35(28-10-5-11-31(45)36(28)46)37(50-42(43)16-2-1-3-17-42)39(54)47-18-20-58-22-21-57-19-6-8-25-7-4-9-27-29(25)24-51(40(27)55)33-14-15-34(52)49-38(33)53/h4-5,7,9-13,23,33,35,37,50H,1-3,6,8,14-22,24H2,(H,47,54)(H,48,56)(H,49,52,53)/t33?,35-,37+,43+/m0/s1
InChIKeyWKDUIOWFBZEINK-CBAKROEESA-N
MW834.77 g/mol
LogP5.32
Rot. Bonds13

About CID 155511728

CID 155511728 (PubChem CID 155511728) has the molecular formula C43H46Cl2FN5O7 and a molecular weight of 834.77 g/mol.

Molecular Properties

Compound NameCID 155511728
PubChem CID155511728
Molecular FormulaC43H46Cl2FN5O7
Molecular Weight834.77 g/mol
Exact Mass833.28
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCCOCCOCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C43H46Cl2FN5O7/c44-26-12-13-30-32(23-26)48-41(56)43(30)35(28-10-5-11-31(45)36(28)46)37(50-42(43)16-2-1-3-17-42)39(54)47-18-20-58-22-21-57-19-6-8-25-7-4-9-27-29(25)24-51(40(27)55)33-14-15-34(52)49-38(33)53/h4-5,7,9-13,23,33,35,37,50H,1-3,6,8,14-22,24H2,(H,47,54)(H,48,56)(H,49,52,53)/t33?,35-,37+,43+/m0/s1
InChIKeyWKDUIOWFBZEINK-CBAKROEESA-N
XLogP5.32
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.77
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155511728?
The IUPAC name of CID 155511728 (CID 155511728) is not available.
What is the SMILES notation for CID 155511728?
The canonical SMILES for CID 155511728 is O=C1CCC(N2Cc3c(CCCOCCOCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 155511728?
The InChIKey is WKDUIOWFBZEINK-CBAKROEESA-N. The full InChI is InChI=1S/C43H46Cl2FN5O7/c44-26-12-13-30-32(23-26)48-41(56)43(30)35(28-10-5-11-31(45)36(28)46)37(50-42(43)16-2-1-3-17-42)39(54)47-18-20-58-22-21-57-19-6-8-25-7-4-9-27-29(25)24-51(40(27)55)33-14-15-34(52)49-38(33)53/h4-5,7,9-13,23,33,35,37,50H,1-3,6,8,14-22,24H2,(H,47,54)(H,48,56)(H,49,52,53)/t33?,35-,37+,43+/m0/s1.
What are the key properties of CID 155511728?
CID 155511728 has a molecular weight of 834.77 g/mol, XLogP of 5.32, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155511728 is sourced from PubChem (CID 155511728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).