CID 53315932

C34H33F3N4O9S — CID 53315932

IUPAC—
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C(F)(F)F)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=N1
InChIInChI=1S/C34H33F3N4O9S/c1-6-48-30(43)25-26(31(44)49-7-2)38-32-33(16-24(29(42)47-5)41(32)51(45,46)27-18(3)39-50-19(27)4)22-10-8-9-11-23(22)40(28(25)33)17-20-12-14-21(15-13-20)34(35,36)37/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1
InChIKeyBUVOSKQTMQLARD-KTMSYSMYSA-N
MW730.72 g/mol
LogP4.58
Rot. Bonds9

About CID 53315932

CID 53315932 (PubChem CID 53315932) has the molecular formula C34H33F3N4O9S and a molecular weight of 730.72 g/mol.

Molecular Properties

Compound NameCID 53315932
PubChem CID53315932
Molecular FormulaC34H33F3N4O9S
Molecular Weight730.72 g/mol
Exact Mass730.19
IUPAC Name—
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C(F)(F)F)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=N1
InChIInChI=1S/C34H33F3N4O9S/c1-6-48-30(43)25-26(31(44)49-7-2)38-32-33(16-24(29(42)47-5)41(32)51(45,46)27-18(3)39-50-19(27)4)22-10-8-9-11-23(22)40(28(25)33)17-20-12-14-21(15-13-20)34(35,36)37/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1
InChIKeyBUVOSKQTMQLARD-KTMSYSMYSA-N
XLogP4.58
TPSA163.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.72
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53315932?
The IUPAC name of CID 53315932 (CID 53315932) is not available.
What is the SMILES notation for CID 53315932?
The canonical SMILES for CID 53315932 is CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C(F)(F)F)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=N1.
What is the InChIKey of CID 53315932?
The InChIKey is BUVOSKQTMQLARD-KTMSYSMYSA-N. The full InChI is InChI=1S/C34H33F3N4O9S/c1-6-48-30(43)25-26(31(44)49-7-2)38-32-33(16-24(29(42)47-5)41(32)51(45,46)27-18(3)39-50-19(27)4)22-10-8-9-11-23(22)40(28(25)33)17-20-12-14-21(15-13-20)34(35,36)37/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1.
What are the key properties of CID 53315932?
CID 53315932 has a molecular weight of 730.72 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53315932 is sourced from PubChem (CID 53315932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).