CID 155518427

C41H44FN5O5 — CID 155518427

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H44FN5O5/c42-30-17-6-4-14-27(30)34-35(46-40(21-8-2-9-22-40)41(34)29-16-5-7-18-31(29)44-39(41)52)37(50)43-23-10-1-3-12-25-13-11-15-26-28(25)24-47(38(26)51)32-19-20-33(48)45-36(32)49/h4-7,11,13-18,32,34-35,46H,1-3,8-10,12,19-24H2,(H,43,50)(H,44,52)(H,45,48,49)/t32?,34-,35+,41+/m0/s1
InChIKeyLSFWVOZBFFYVRK-UWGISFBZSA-N
MW705.83 g/mol
LogP4.76
Rot. Bonds9

About CID 155518427

CID 155518427 (PubChem CID 155518427) has the molecular formula C41H44FN5O5 and a molecular weight of 705.83 g/mol.

Molecular Properties

Compound NameCID 155518427
PubChem CID155518427
Molecular FormulaC41H44FN5O5
Molecular Weight705.83 g/mol
Exact Mass705.33
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H44FN5O5/c42-30-17-6-4-14-27(30)34-35(46-40(21-8-2-9-22-40)41(34)29-16-5-7-18-31(29)44-39(41)52)37(50)43-23-10-1-3-12-25-13-11-15-26-28(25)24-47(38(26)51)32-19-20-33(48)45-36(32)49/h4-7,11,13-18,32,34-35,46H,1-3,8-10,12,19-24H2,(H,43,50)(H,44,52)(H,45,48,49)/t32?,34-,35+,41+/m0/s1
InChIKeyLSFWVOZBFFYVRK-UWGISFBZSA-N
XLogP4.76
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.83
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 155518427?
The IUPAC name of CID 155518427 (CID 155518427) is not available.
What is the SMILES notation for CID 155518427?
The canonical SMILES for CID 155518427 is O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 155518427?
The InChIKey is LSFWVOZBFFYVRK-UWGISFBZSA-N. The full InChI is InChI=1S/C41H44FN5O5/c42-30-17-6-4-14-27(30)34-35(46-40(21-8-2-9-22-40)41(34)29-16-5-7-18-31(29)44-39(41)52)37(50)43-23-10-1-3-12-25-13-11-15-26-28(25)24-47(38(26)51)32-19-20-33(48)45-36(32)49/h4-7,11,13-18,32,34-35,46H,1-3,8-10,12,19-24H2,(H,43,50)(H,44,52)(H,45,48,49)/t32?,34-,35+,41+/m0/s1.
What are the key properties of CID 155518427?
CID 155518427 has a molecular weight of 705.83 g/mol, XLogP of 4.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155518427 is sourced from PubChem (CID 155518427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).