CID 147252289

C34H48FN3O6 — CID 147252289

IUPAC—
SMILESCC(C)(C)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C34H48FN3O6/c1-31(2,3)21-38-28(39)17-22-9-11-33(12-10-22)42-34(44-43-33)25-15-23-16-26(34)20-32(18-23,19-25)30(41)37-14-4-13-36-29(40)24-5-7-27(35)8-6-24/h5-8,22-23,25-26H,4,9-21H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyCMXVGOXJTDYPJR-UHFFFAOYSA-N
MW613.77 g/mol
LogP5.00
Rot. Bonds9

About CID 147252289

CID 147252289 (PubChem CID 147252289) has the molecular formula C34H48FN3O6 and a molecular weight of 613.77 g/mol.

Molecular Properties

Compound NameCID 147252289
PubChem CID147252289
Molecular FormulaC34H48FN3O6
Molecular Weight613.77 g/mol
Exact Mass613.35
IUPAC Name—
SMILESCC(C)(C)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C34H48FN3O6/c1-31(2,3)21-38-28(39)17-22-9-11-33(12-10-22)42-34(44-43-33)25-15-23-16-26(34)20-32(18-23,19-25)30(41)37-14-4-13-36-29(40)24-5-7-27(35)8-6-24/h5-8,22-23,25-26H,4,9-21H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyCMXVGOXJTDYPJR-UHFFFAOYSA-N
XLogP5.00
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 147252289?
The IUPAC name of CID 147252289 (CID 147252289) is not available.
What is the SMILES notation for CID 147252289?
The canonical SMILES for CID 147252289 is CC(C)(C)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2.
What is the InChIKey of CID 147252289?
The InChIKey is CMXVGOXJTDYPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48FN3O6/c1-31(2,3)21-38-28(39)17-22-9-11-33(12-10-22)42-34(44-43-33)25-15-23-16-26(34)20-32(18-23,19-25)30(41)37-14-4-13-36-29(40)24-5-7-27(35)8-6-24/h5-8,22-23,25-26H,4,9-21H2,1-3H3,(H,36,40)(H,37,41)(H,38,39).
What are the key properties of CID 147252289?
CID 147252289 has a molecular weight of 613.77 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147252289 is sourced from PubChem (CID 147252289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).