1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one

C31H37N5O2SSi — CID 70503120

IUPAC1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCCCC[Si](C)(C)N1C(=O)C(C(O)c2nnnn2C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N5O2SSi/c1-5-6-22-40(3,4)36-29(38)26(27(37)28-32-33-34-35(28)2)30(36)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,30,37H,5-6,22H2,1-4H3
InChIKeyIPIHYZQQKZEPBD-UHFFFAOYSA-N
MW571.82 g/mol
LogP5.76
Rot. Bonds11

About 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one

1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 70503120) has the molecular formula C31H37N5O2SSi and a molecular weight of 571.82 g/mol. Its IUPAC name is 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
PubChem CID70503120
Molecular FormulaC31H37N5O2SSi
Molecular Weight571.82 g/mol
Exact Mass571.24
IUPAC Name1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCCCC[Si](C)(C)N1C(=O)C(C(O)c2nnnn2C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N5O2SSi/c1-5-6-22-40(3,4)36-29(38)26(27(37)28-32-33-34-35(28)2)30(36)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,30,37H,5-6,22H2,1-4H3
InChIKeyIPIHYZQQKZEPBD-UHFFFAOYSA-N
XLogP5.76
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.82
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one (CID 70503120) is 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one is CCCC[Si](C)(C)N1C(=O)C(C(O)c2nnnn2C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is IPIHYZQQKZEPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2SSi/c1-5-6-22-40(3,4)36-29(38)26(27(37)28-32-33-34-35(28)2)30(36)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,30,37H,5-6,22H2,1-4H3.
What are the key properties of 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 571.82 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 70503120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).