benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate

C35H32N2O3S — CID 154326219

IUPACbenzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate
SMILESO=C(OCc1ccccc1)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2SC12CCC2
InChIInChI=1S/C35H32N2O3S/c38-31-29(32-37(31)30(34(41-32)22-13-23-34)33(39)40-24-25-14-5-1-6-15-25)36-35(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21,29-30,32,36H,13,22-24H2/t29?,30?,32-/m1/s1
InChIKeyMWUGDPUIQVIQKQ-PUISUKFNSA-N
MW560.72 g/mol
LogP5.89
Rot. Bonds8

About benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate

benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate (PubChem CID 154326219) has the molecular formula C35H32N2O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate
PubChem CID154326219
Molecular FormulaC35H32N2O3S
Molecular Weight560.72 g/mol
Exact Mass560.21
IUPAC Namebenzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate
SMILESO=C(OCc1ccccc1)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2SC12CCC2
InChIInChI=1S/C35H32N2O3S/c38-31-29(32-37(31)30(34(41-32)22-13-23-34)33(39)40-24-25-14-5-1-6-15-25)36-35(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21,29-30,32,36H,13,22-24H2/t29?,30?,32-/m1/s1
InChIKeyMWUGDPUIQVIQKQ-PUISUKFNSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylic acid
CID 22806708
benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate
CID 70605997
benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate
CID 22806954
potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate
CID 23675162
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635253
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride
CID 21329656
(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10941074
benzyl (2S)-6-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 134917117
acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70568210

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate?
The IUPAC name of benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate (CID 154326219) is benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate.
What is the SMILES notation for benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate?
The canonical SMILES for benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate is O=C(OCc1ccccc1)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2SC12CCC2.
What is the InChIKey of benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate?
The InChIKey is MWUGDPUIQVIQKQ-PUISUKFNSA-N. The full InChI is InChI=1S/C35H32N2O3S/c38-31-29(32-37(31)30(34(41-32)22-13-23-34)33(39)40-24-25-14-5-1-6-15-25)36-35(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21,29-30,32,36H,13,22-24H2/t29?,30?,32-/m1/s1.
What are the key properties of benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate?
benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate has a molecular weight of 560.72 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate is sourced from PubChem (CID 154326219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).