CID 137390024

C33H47FN4O6 — CID 137390024

IUPAC—
SMILESCC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C33H47FN4O6/c1-30(2,35)20-38-27(39)16-21-8-10-32(11-9-21)42-33(44-43-32)24-14-22-15-25(33)19-31(17-22,18-24)29(41)37-13-3-12-36-28(40)23-4-6-26(34)7-5-23/h4-7,21-22,24-25H,3,8-20,35H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyQPHBDRQSZOSGSD-UHFFFAOYSA-N
MW614.76 g/mol
LogP3.69
Rot. Bonds10

About CID 137390024

CID 137390024 (PubChem CID 137390024) has the molecular formula C33H47FN4O6 and a molecular weight of 614.76 g/mol.

Molecular Properties

Compound NameCID 137390024
PubChem CID137390024
Molecular FormulaC33H47FN4O6
Molecular Weight614.76 g/mol
Exact Mass614.35
IUPAC Name—
SMILESCC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C33H47FN4O6/c1-30(2,35)20-38-27(39)16-21-8-10-32(11-9-21)42-33(44-43-32)24-14-22-15-25(33)19-31(17-22,18-24)29(41)37-13-3-12-36-28(40)23-4-6-26(34)7-5-23/h4-7,21-22,24-25H,3,8-20,35H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyQPHBDRQSZOSGSD-UHFFFAOYSA-N
XLogP3.69
TPSA141.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.76
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 137390024?
The IUPAC name of CID 137390024 (CID 137390024) is not available.
What is the SMILES notation for CID 137390024?
The canonical SMILES for CID 137390024 is CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2.
What is the InChIKey of CID 137390024?
The InChIKey is QPHBDRQSZOSGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FN4O6/c1-30(2,35)20-38-27(39)16-21-8-10-32(11-9-21)42-33(44-43-32)24-14-22-15-25(33)19-31(17-22,18-24)29(41)37-13-3-12-36-28(40)23-4-6-26(34)7-5-23/h4-7,21-22,24-25H,3,8-20,35H2,1-2H3,(H,36,40)(H,37,41)(H,38,39).
What are the key properties of CID 137390024?
CID 137390024 has a molecular weight of 614.76 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137390024 is sourced from PubChem (CID 137390024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).