(5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid

About (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid

(5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid (PubChem CID 88840074) has the molecular formula C29H32N6O5S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name	(5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid
PubChem CID	88840074
Molecular Formula	C29H32N6O5S2
Molecular Weight	608.75 g/mol
Exact Mass	608.19
IUPAC Name	(5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid
SMILES	CC1(C)S[C@@H]2C(N)C(=O)N2C1c1nnnn1Cc1ccc(OCc2ccccc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChI	InChI=1S/C22H24N6O2S.C7H8O3S/c1-22(2)18(28-20(29)17(23)21(28)31-22)19-24-25-26-27(19)12-14-8-10-16(11-9-14)30-13-15-6-4-3-5-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,17-18,21H,12-13,23H2,1-2H3;2-5H,1H3,(H,8,9,10)/t17?,18?,21-;/m1./s1
InChIKey	SFRYENVSZKHUBM-SOVBOCSCSA-N
XLogP	3.60
TPSA	153.53 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid?

The IUPAC name of (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid (CID 88840074) is (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid.

What is the SMILES notation for (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid?

The canonical SMILES for (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid is CC1(C)S[C@@H]2C(N)C(=O)N2C1c1nnnn1Cc1ccc(OCc2ccccc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid?

The InChIKey is SFRYENVSZKHUBM-SOVBOCSCSA-N. The full InChI is InChI=1S/C22H24N6O2S.C7H8O3S/c1-22(2)18(28-20(29)17(23)21(28)31-22)19-24-25-26-27(19)12-14-8-10-16(11-9-14)30-13-15-6-4-3-5-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,17-18,21H,12-13,23H2,1-2H3;2-5H,1H3,(H,8,9,10)/t17?,18?,21-;/m1./s1.

What are the key properties of (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid?

(5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid has a molecular weight of 608.75 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88840074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).