3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium

C27H33N4O4S2+ — CID 70030163

About 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium

3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (PubChem CID 70030163) has the molecular formula C27H33N4O4S2+ and a molecular weight of 541.72 g/mol. Its IUPAC name is 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• PubChem CID: 70030163
• Molecular Formula: C27H33N4O4S2+
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.19
• IUPAC Name: 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• SMILES: C[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccc4ccccc4c3)[C@H]2SC1)CCCN
• InChI: InChI=1S/C27H32N4O4S2/c1-31(2,14-6-12-28)13-5-9-20-16-37-26-23(25(33)30(26)24(20)27(34)35)29-22(32)17-36-21-11-10-18-7-3-4-8-19(18)15-21/h3-5,7-11,15,23,26H,6,12-14,16-17,28H2,1-2H3,(H-,29,32,34,35)/p+1/t23-,26-/m1/s1
• InChIKey: UGMAUOSSJFYCLU-ZEQKJWHPSA-O
• XLogP: 2.65
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The IUPAC name of 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (CID 70030163) is 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium.

What is the SMILES notation for 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The canonical SMILES for 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is C[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccc4ccccc4c3)[C@H]2SC1)CCCN.

What is the InChIKey of 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The InChIKey is UGMAUOSSJFYCLU-ZEQKJWHPSA-O. The full InChI is InChI=1S/C27H32N4O4S2/c1-31(2,14-6-12-28)13-5-9-20-16-37-26-23(25(33)30(26)24(20)27(34)35)29-22(32)17-36-21-11-10-18-7-3-4-8-19(18)15-21/h3-5,7-11,15,23,26H,6,12-14,16-17,28H2,1-2H3,(H-,29,32,34,35)/p+1/t23-,26-/m1/s1.

What are the key properties of 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium has a molecular weight of 541.72 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is sourced from PubChem (CID 70030163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).