[3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium

About [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium (PubChem CID 170455580) has the molecular formula C23H32N3O7S+ and a molecular weight of 494.59 g/mol. Its IUPAC name is [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name	[3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium
PubChem CID	170455580
Molecular Formula	C23H32N3O7S+
Molecular Weight	494.59 g/mol
Exact Mass	494.20
IUPAC Name	[3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium
SMILES	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI	InChI=1S/C23H31N3O7S/c1-23(2)19(22(31)33-15(11-17(28)29)12-26(3,4)5)25-20(30)18(21(25)34-23)24-16(27)13-32-14-9-7-6-8-10-14/h6-10,15,18-19,21H,11-13H2,1-5H3,(H-,24,27,28,29)/p+1/t15?,18-,19+,21-/m1/s1
InChIKey	QNAIKIDKJORXLC-FTSXVACHSA-O
XLogP	0.71
TPSA	122.24 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium?

The IUPAC name of [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium (CID 170455580) is [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium.

What is the SMILES notation for [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium?

The canonical SMILES for [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium is CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OC(CC(=O)O)C[N+](C)(C)C.

What is the InChIKey of [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium?

The InChIKey is QNAIKIDKJORXLC-FTSXVACHSA-O. The full InChI is InChI=1S/C23H31N3O7S/c1-23(2)19(22(31)33-15(11-17(28)29)12-26(3,4)5)25-20(30)18(21(25)34-23)24-16(27)13-32-14-9-7-6-8-10-14/h6-10,15,18-19,21H,11-13H2,1-5H3,(H-,24,27,28,29)/p+1/t15?,18-,19+,21-/m1/s1.

What are the key properties of [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium?

[3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium has a molecular weight of 494.59 g/mol, XLogP of 0.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 170455580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).