CID 58115088

C22H28BN2O6 — CID 58115088

IUPAC—
SMILES[H]/N=C/O[B][C@H]1Cc2ccc(cc2)OC/C=C/[C@@H](C(=O)OC)CC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C22H28BN2O6/c1-14(2)20-19(26)12-16(22(28)29-3)5-4-10-30-17-8-6-15(7-9-17)11-18(21(27)25-20)23-31-13-24/h4-9,13-14,16,18,20,24H,10-12H2,1-3H3,(H,25,27)/b5-4+,24-13+/t16-,18+,20+/m1/s1
InChIKeyZFZVYSJYMHXLKM-NHUDFZRHSA-N
MW427.29 g/mol
LogP2.10
Rot. Bonds5

About CID 58115088

CID 58115088 (PubChem CID 58115088) has the molecular formula C22H28BN2O6 and a molecular weight of 427.29 g/mol.

Molecular Properties

Compound NameCID 58115088
PubChem CID58115088
Molecular FormulaC22H28BN2O6
Molecular Weight427.29 g/mol
Exact Mass427.20
IUPAC Name—
SMILES[H]/N=C/O[B][C@H]1Cc2ccc(cc2)OC/C=C/[C@@H](C(=O)OC)CC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C22H28BN2O6/c1-14(2)20-19(26)12-16(22(28)29-3)5-4-10-30-17-8-6-15(7-9-17)11-18(21(27)25-20)23-31-13-24/h4-9,13-14,16,18,20,24H,10-12H2,1-3H3,(H,25,27)/b5-4+,24-13+/t16-,18+,20+/m1/s1
InChIKeyZFZVYSJYMHXLKM-NHUDFZRHSA-N
XLogP2.10
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58115088?
The IUPAC name of CID 58115088 (CID 58115088) is not available.
What is the SMILES notation for CID 58115088?
The canonical SMILES for CID 58115088 is [H]/N=C/O[B][C@H]1Cc2ccc(cc2)OC/C=C/[C@@H](C(=O)OC)CC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of CID 58115088?
The InChIKey is ZFZVYSJYMHXLKM-NHUDFZRHSA-N. The full InChI is InChI=1S/C22H28BN2O6/c1-14(2)20-19(26)12-16(22(28)29-3)5-4-10-30-17-8-6-15(7-9-17)11-18(21(27)25-20)23-31-13-24/h4-9,13-14,16,18,20,24H,10-12H2,1-3H3,(H,25,27)/b5-4+,24-13+/t16-,18+,20+/m1/s1.
What are the key properties of CID 58115088?
CID 58115088 has a molecular weight of 427.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58115088 is sourced from PubChem (CID 58115088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).