CID 158593334

C23H43BN3O4 — CID 158593334

IUPAC—
SMILESCC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@H]2CNC[C@H]2[C@@H]1CCC[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C23H43BN3O4/c1-15(28)26-23(19(29)27-20(2,3)4)12-16-13-25-14-17(16)18(23)10-9-11-24-31-22(7,8)21(5,6)30/h16-18,25,30H,9-14H2,1-8H3,(H,26,28)(H,27,29)/t16-,17+,18-,23-/m0/s1
InChIKeyZGWWHAYXZOHYJY-FXKZBUDASA-N
MW436.43 g/mol
LogP2.02
Rot. Bonds9

About CID 158593334

CID 158593334 (PubChem CID 158593334) has the molecular formula C23H43BN3O4 and a molecular weight of 436.43 g/mol.

Molecular Properties

Compound NameCID 158593334
PubChem CID158593334
Molecular FormulaC23H43BN3O4
Molecular Weight436.43 g/mol
Exact Mass436.33
IUPAC Name—
SMILESCC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@H]2CNC[C@H]2[C@@H]1CCC[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C23H43BN3O4/c1-15(28)26-23(19(29)27-20(2,3)4)12-16-13-25-14-17(16)18(23)10-9-11-24-31-22(7,8)21(5,6)30/h16-18,25,30H,9-14H2,1-8H3,(H,26,28)(H,27,29)/t16-,17+,18-,23-/m0/s1
InChIKeyZGWWHAYXZOHYJY-FXKZBUDASA-N
XLogP2.02
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158593334?
The IUPAC name of CID 158593334 (CID 158593334) is not available.
What is the SMILES notation for CID 158593334?
The canonical SMILES for CID 158593334 is CC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@H]2CNC[C@H]2[C@@H]1CCC[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 158593334?
The InChIKey is ZGWWHAYXZOHYJY-FXKZBUDASA-N. The full InChI is InChI=1S/C23H43BN3O4/c1-15(28)26-23(19(29)27-20(2,3)4)12-16-13-25-14-17(16)18(23)10-9-11-24-31-22(7,8)21(5,6)30/h16-18,25,30H,9-14H2,1-8H3,(H,26,28)(H,27,29)/t16-,17+,18-,23-/m0/s1.
What are the key properties of CID 158593334?
CID 158593334 has a molecular weight of 436.43 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158593334 is sourced from PubChem (CID 158593334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).