benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid

About benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid

benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 88630082) has the molecular formula C29H29N3O7S3 and a molecular weight of 627.77 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name	benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
PubChem CID	88630082
Molecular Formula	C29H29N3O7S3
Molecular Weight	627.77 g/mol
Exact Mass	627.12
IUPAC Name	benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
SMILES	Cc1ccc(S(=O)(=O)O)cc1.NC(=O)CSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1
InChI	InChI=1S/C22H21N3O4S2.C7H8O3S/c23-16(26)12-30-15-11-31-21-17(24)20(27)25(21)18(15)22(28)29-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17,19,21H,11-12,24H2,(H2,23,26);2-5H,1H3,(H,8,9,10)/t17-,21-;/m1./s1
InChIKey	DNFXIPOVNVRRQT-AYCGRUCCSA-N
XLogP	3.23
TPSA	170.09 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The IUPAC name of benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid (CID 88630082) is benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid.

What is the SMILES notation for benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The canonical SMILES for benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=O)CSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The InChIKey is DNFXIPOVNVRRQT-AYCGRUCCSA-N. The full InChI is InChI=1S/C22H21N3O4S2.C7H8O3S/c23-16(26)12-30-15-11-31-21-17(24)20(27)25(21)18(15)22(28)29-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17,19,21H,11-12,24H2,(H2,23,26);2-5H,1H3,(H,8,9,10)/t17-,21-;/m1./s1.

What are the key properties of benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 627.77 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-amino-3-(2-amino-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88630082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).