CID 146523904

C33H47FN4O6 — CID 146523904

IUPAC—
SMILESCC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)[C@@H]2CC3C[C@H]1CC(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)/t21?,22?,24-,25+,31?,32?,33?
InChIKeyQPHBDRQSZOSGSD-OTHCSQAOSA-N
MW614.76 g/mol
LogP3.69
Rot. Bonds10

About CID 146523904

CID 146523904 (PubChem CID 146523904) has the molecular formula C33H47FN4O6 and a molecular weight of 614.76 g/mol.

Molecular Properties

Compound NameCID 146523904
PubChem CID146523904
Molecular FormulaC33H47FN4O6
Molecular Weight614.76 g/mol
Exact Mass614.35
IUPAC Name—
SMILESCC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)[C@@H]2CC3C[C@H]1CC(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)/t21?,22?,24-,25+,31?,32?,33?
InChIKeyQPHBDRQSZOSGSD-OTHCSQAOSA-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 146523904?
The IUPAC name of CID 146523904 (CID 146523904) is not available.
What is the SMILES notation for CID 146523904?
The canonical SMILES for CID 146523904 is CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)[C@@H]2CC3C[C@H]1CC(C(=O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2.
What is the InChIKey of CID 146523904?
The InChIKey is QPHBDRQSZOSGSD-OTHCSQAOSA-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)/t21?,22?,24-,25+,31?,32?,33?.
What are the key properties of CID 146523904?
CID 146523904 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 146523904 is sourced from PubChem (CID 146523904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).