CID 174037888

C28H34B3FN6O3S — CID 174037888

IUPAC—
SMILES[B]C([B])([B])O[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F
InChIInChI=1S/C28H34B3FN6O3S/c1-16(2)19-5-6-23(38-13-18(17(38)3)15-42(4,39)40)21-12-34-26(11-20(19)21)35-25-7-9-33-27(36-25)37-10-8-24(22(32)14-37)41-28(29,30)31/h5-7,9,11-12,16-18,22,24H,8,10,13-15H2,1-4H3,(H,33,34,35,36)/t17-,18-,22+,24-/m1/s1
InChIKeyQSJQAEGJNWETKA-ITJSVJTHSA-N
MW586.12 g/mol
LogP2.81
Rot. Bonds9

About CID 174037888

CID 174037888 (PubChem CID 174037888) has the molecular formula C28H34B3FN6O3S and a molecular weight of 586.12 g/mol.

Molecular Properties

Compound NameCID 174037888
PubChem CID174037888
Molecular FormulaC28H34B3FN6O3S
Molecular Weight586.12 g/mol
Exact Mass586.27
IUPAC Name—
SMILES[B]C([B])([B])O[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F
InChIInChI=1S/C28H34B3FN6O3S/c1-16(2)19-5-6-23(38-13-18(17(38)3)15-42(4,39)40)21-12-34-26(11-20(19)21)35-25-7-9-33-27(36-25)37-10-8-24(22(32)14-37)41-28(29,30)31/h5-7,9,11-12,16-18,22,24H,8,10,13-15H2,1-4H3,(H,33,34,35,36)/t17-,18-,22+,24-/m1/s1
InChIKeyQSJQAEGJNWETKA-ITJSVJTHSA-N
XLogP2.81
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.12
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 174037888?
The IUPAC name of CID 174037888 (CID 174037888) is not available.
What is the SMILES notation for CID 174037888?
The canonical SMILES for CID 174037888 is [B]C([B])([B])O[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F.
What is the InChIKey of CID 174037888?
The InChIKey is QSJQAEGJNWETKA-ITJSVJTHSA-N. The full InChI is InChI=1S/C28H34B3FN6O3S/c1-16(2)19-5-6-23(38-13-18(17(38)3)15-42(4,39)40)21-12-34-26(11-20(19)21)35-25-7-9-33-27(36-25)37-10-8-24(22(32)14-37)41-28(29,30)31/h5-7,9,11-12,16-18,22,24H,8,10,13-15H2,1-4H3,(H,33,34,35,36)/t17-,18-,22+,24-/m1/s1.
What are the key properties of CID 174037888?
CID 174037888 has a molecular weight of 586.12 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037888 is sourced from PubChem (CID 174037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).