CID 53315922

C33H33BrN4O9S — CID 53315922

IUPAC—
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(Br)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=N1
InChIInChI=1S/C33H33BrN4O9S/c1-6-45-30(40)25-26(31(41)46-7-2)35-32-33(16-24(29(39)44-5)38(32)48(42,43)27-18(3)36-47-19(27)4)22-10-8-9-11-23(22)37(28(25)33)17-20-12-14-21(34)15-13-20/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1
InChIKeyXZOYXLULGDGXKM-KTMSYSMYSA-N
MW741.62 g/mol
LogP4.32
Rot. Bonds9

About CID 53315922

CID 53315922 (PubChem CID 53315922) has the molecular formula C33H33BrN4O9S and a molecular weight of 741.62 g/mol.

Molecular Properties

Compound NameCID 53315922
PubChem CID53315922
Molecular FormulaC33H33BrN4O9S
Molecular Weight741.62 g/mol
Exact Mass740.12
IUPAC Name—
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(Br)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=N1
InChIInChI=1S/C33H33BrN4O9S/c1-6-45-30(40)25-26(31(41)46-7-2)35-32-33(16-24(29(39)44-5)38(32)48(42,43)27-18(3)36-47-19(27)4)22-10-8-9-11-23(22)37(28(25)33)17-20-12-14-21(34)15-13-20/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1
InChIKeyXZOYXLULGDGXKM-KTMSYSMYSA-N
XLogP4.32
TPSA163.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.62
LogP ≤ 54.32
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 53315922?
The IUPAC name of CID 53315922 (CID 53315922) is not available.
What is the SMILES notation for CID 53315922?
The canonical SMILES for CID 53315922 is CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(Br)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2c(C)noc2C)C3=N1.
What is the InChIKey of CID 53315922?
The InChIKey is XZOYXLULGDGXKM-KTMSYSMYSA-N. The full InChI is InChI=1S/C33H33BrN4O9S/c1-6-45-30(40)25-26(31(41)46-7-2)35-32-33(16-24(29(39)44-5)38(32)48(42,43)27-18(3)36-47-19(27)4)22-10-8-9-11-23(22)37(28(25)33)17-20-12-14-21(34)15-13-20/h8-15,24,28H,6-7,16-17H2,1-5H3/t24-,28?,33-/m0/s1.
What are the key properties of CID 53315922?
CID 53315922 has a molecular weight of 741.62 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53315922 is sourced from PubChem (CID 53315922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).