(6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18N4O7S3 — CID 10206428

About (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10206428) has the molecular formula C17H18N4O7S3 and a molecular weight of 486.55 g/mol. Its IUPAC name is (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10206428
• Molecular Formula: C17H18N4O7S3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.03
• IUPAC Name: (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]3SC2)s1
• InChI: InChI=1S/C17H18N4O7S3/c1-7-19-20-17(31-7)30-6-8-5-29-14-11(13(24)21(14)12(8)16(27)28)18-10(23)4-2-3-9(22)15(25)26/h11,14H,2-6H2,1H3,(H,18,23)(H,25,26)(H,27,28)/t11-,14-/m1/s1
• InChIKey: RWRLWMLCQQQYGU-BXUZGUMPSA-N
• XLogP: 0.50
• TPSA: 166.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10206428) is (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]3SC2)s1.

What is the InChIKey of (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RWRLWMLCQQQYGU-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H18N4O7S3/c1-7-19-20-17(31-7)30-6-8-5-29-14-11(13(24)21(14)12(8)16(27)28)18-10(23)4-2-3-9(22)15(25)26/h11,14H,2-6H2,1H3,(H,18,23)(H,25,26)(H,27,28)/t11-,14-/m1/s1.

What are the key properties of (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 0.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10206428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).