(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H30N3O4S2+ — CID 90770718

About (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90770718) has the molecular formula C27H30N3O4S2+ and a molecular weight of 524.69 g/mol. Its IUPAC name is (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90770718
• Molecular Formula: C27H30N3O4S2+
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.17
• IUPAC Name: (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[N+]1(CC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4ccc5ccccc5c4)[C@H]3SC2)CCCC1
• InChI: InChI=1S/C27H29N3O4S2/c1-30(12-4-5-13-30)14-6-9-20-16-36-26-23(25(32)29(26)24(20)27(33)34)28-22(31)17-35-21-11-10-18-7-2-3-8-19(18)15-21/h2-3,6-11,15,23,26H,4-5,12-14,16-17H2,1H3,(H-,28,31,33,34)/p+1/t23-,26-/m1/s1
• InChIKey: MPQAWRWALXCIHX-ZEQKJWHPSA-O
• XLogP: 3.47
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90770718) is (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[N+]1(CC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4ccc5ccccc5c4)[C@H]3SC2)CCCC1.

What is the InChIKey of (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MPQAWRWALXCIHX-ZEQKJWHPSA-O. The full InChI is InChI=1S/C27H29N3O4S2/c1-30(12-4-5-13-30)14-6-9-20-16-36-26-23(25(32)29(26)24(20)27(33)34)28-22(31)17-35-21-11-10-18-7-2-3-8-19(18)15-21/h2-3,6-11,15,23,26H,4-5,12-14,16-17H2,1H3,(H-,28,31,33,34)/p+1/t23-,26-/m1/s1.

What are the key properties of (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 524.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90770718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).