[2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium

About [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium

[2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium (PubChem CID 170456132) has the molecular formula C23H30ClN4O6+ and a molecular weight of 493.97 g/mol. Its IUPAC name is [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name	[2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium
PubChem CID	170456132
Molecular Formula	C23H30ClN4O6+
Molecular Weight	493.97 g/mol
Exact Mass	493.18
IUPAC Name	[2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium
SMILES	C[N+](C)(C)CC(CC(=O)O)OC(=O)C1=C(Cl)CC[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N12
InChI	InChI=1S/C23H29ClN4O6/c1-28(2,3)12-14(11-17(29)30)34-23(33)20-15(24)9-10-16-19(22(32)27(16)20)26-21(31)18(25)13-7-5-4-6-8-13/h4-8,14,16,18-19H,9-12,25H2,1-3H3,(H-,26,29,30,31)/p+1/t14?,16-,18-,19+/m1/s1
InChIKey	XMUWWVFNELRUDU-DCBIUVGBSA-O
XLogP	0.72
TPSA	139.03 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium?

The IUPAC name of [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium (CID 170456132) is [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium.

What is the SMILES notation for [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium?

The canonical SMILES for [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)C1=C(Cl)CC[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N12.

What is the InChIKey of [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium?

The InChIKey is XMUWWVFNELRUDU-DCBIUVGBSA-O. The full InChI is InChI=1S/C23H29ClN4O6/c1-28(2,3)12-14(11-17(29)30)34-23(33)20-15(24)9-10-16-19(22(32)27(16)20)26-21(31)18(25)13-7-5-4-6-8-13/h4-8,14,16,18-19H,9-12,25H2,1-3H3,(H-,26,29,30,31)/p+1/t14?,16-,18-,19+/m1/s1.

What are the key properties of [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium?

[2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium has a molecular weight of 493.97 g/mol, XLogP of 0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 170456132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).