CID 89176532

C33H32BCl2N3O4 — CID 89176532

IUPAC—
SMILES[B]c1ccc(OCC(C)(C)C(=O)N2CCCC2)c([C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C33H32BCl2N3O4/c1-32(2,31(42)39-12-3-4-13-39)18-43-27-11-8-20(34)15-23(27)29-33(24-10-9-22(36)16-26(24)37-30(33)41)25(17-28(40)38-29)19-6-5-7-21(35)14-19/h5-11,14-16,25,29H,3-4,12-13,17-18H2,1-2H3,(H,37,41)(H,38,40)/t25-,29+,33-/m0/s1
InChIKeyOLQCZVYYRBLNIV-LHKFRKOXSA-N
MW616.35 g/mol
LogP5.05
Rot. Bonds6

About CID 89176532

CID 89176532 (PubChem CID 89176532) has the molecular formula C33H32BCl2N3O4 and a molecular weight of 616.35 g/mol.

Molecular Properties

Compound NameCID 89176532
PubChem CID89176532
Molecular FormulaC33H32BCl2N3O4
Molecular Weight616.35 g/mol
Exact Mass615.19
IUPAC Name—
SMILES[B]c1ccc(OCC(C)(C)C(=O)N2CCCC2)c([C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C33H32BCl2N3O4/c1-32(2,31(42)39-12-3-4-13-39)18-43-27-11-8-20(34)15-23(27)29-33(24-10-9-22(36)16-26(24)37-30(33)41)25(17-28(40)38-29)19-6-5-7-21(35)14-19/h5-11,14-16,25,29H,3-4,12-13,17-18H2,1-2H3,(H,37,41)(H,38,40)/t25-,29+,33-/m0/s1
InChIKeyOLQCZVYYRBLNIV-LHKFRKOXSA-N
XLogP5.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.35
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89176532?
The IUPAC name of CID 89176532 (CID 89176532) is not available.
What is the SMILES notation for CID 89176532?
The canonical SMILES for CID 89176532 is [B]c1ccc(OCC(C)(C)C(=O)N2CCCC2)c([C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of CID 89176532?
The InChIKey is OLQCZVYYRBLNIV-LHKFRKOXSA-N. The full InChI is InChI=1S/C33H32BCl2N3O4/c1-32(2,31(42)39-12-3-4-13-39)18-43-27-11-8-20(34)15-23(27)29-33(24-10-9-22(36)16-26(24)37-30(33)41)25(17-28(40)38-29)19-6-5-7-21(35)14-19/h5-11,14-16,25,29H,3-4,12-13,17-18H2,1-2H3,(H,37,41)(H,38,40)/t25-,29+,33-/m0/s1.
What are the key properties of CID 89176532?
CID 89176532 has a molecular weight of 616.35 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89176532 is sourced from PubChem (CID 89176532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).