CID 140573844

C28H47F6N7O4S — CID 140573844

IUPAC—
SMILESCCC(=O)N1CCC2CC([S+](=O)([O-])N3CCC(NC4NC(NC5CCCC(C(F)(F)F)C5)NC(OCC(F)(F)F)N4)CC3)CCC21
InChIInChI=1S/C28H47F6N7O4S/c1-2-23(42)41-13-8-17-14-21(6-7-22(17)41)46(43,44)40-11-9-19(10-12-40)35-24-37-25(39-26(38-24)45-16-27(29,30)31)36-20-5-3-4-18(15-20)28(32,33)34/h17-22,24-26,35-39H,2-16H2,1H3
InChIKeyTVTNPAULQUPYHS-UHFFFAOYSA-N
MW691.78 g/mol
LogP2.69
Rot. Bonds9

About CID 140573844

CID 140573844 (PubChem CID 140573844) has the molecular formula C28H47F6N7O4S and a molecular weight of 691.78 g/mol.

Molecular Properties

Compound NameCID 140573844
PubChem CID140573844
Molecular FormulaC28H47F6N7O4S
Molecular Weight691.78 g/mol
Exact Mass691.33
IUPAC Name—
SMILESCCC(=O)N1CCC2CC([S+](=O)([O-])N3CCC(NC4NC(NC5CCCC(C(F)(F)F)C5)NC(OCC(F)(F)F)N4)CC3)CCC21
InChIInChI=1S/C28H47F6N7O4S/c1-2-23(42)41-13-8-17-14-21(6-7-22(17)41)46(43,44)40-11-9-19(10-12-40)35-24-37-25(39-26(38-24)45-16-27(29,30)31)36-20-5-3-4-18(15-20)28(32,33)34/h17-22,24-26,35-39H,2-16H2,1H3
InChIKeyTVTNPAULQUPYHS-UHFFFAOYSA-N
XLogP2.69
TPSA133.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.78
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140573844?
The IUPAC name of CID 140573844 (CID 140573844) is not available.
What is the SMILES notation for CID 140573844?
The canonical SMILES for CID 140573844 is CCC(=O)N1CCC2CC([S+](=O)([O-])N3CCC(NC4NC(NC5CCCC(C(F)(F)F)C5)NC(OCC(F)(F)F)N4)CC3)CCC21.
What is the InChIKey of CID 140573844?
The InChIKey is TVTNPAULQUPYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47F6N7O4S/c1-2-23(42)41-13-8-17-14-21(6-7-22(17)41)46(43,44)40-11-9-19(10-12-40)35-24-37-25(39-26(38-24)45-16-27(29,30)31)36-20-5-3-4-18(15-20)28(32,33)34/h17-22,24-26,35-39H,2-16H2,1H3.
What are the key properties of CID 140573844?
CID 140573844 has a molecular weight of 691.78 g/mol, XLogP of 2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140573844 is sourced from PubChem (CID 140573844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).