(6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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

C29H24N6O7S3 — CID 57246864

About (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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

(6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 57246864) has the molecular formula C29H24N6O7S3 and a molecular weight of 664.75 g/mol. Its IUPAC name is (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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: (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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: 57246864
• Molecular Formula: C29H24N6O7S3
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.09
• IUPAC Name: (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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(NC(=O)C(NC(=O)CN4C(=O)c5ccccc5C4=O)c4ccccc4)[C@@H]3SC2)s1
• InChI: InChI=1S/C29H24N6O7S3/c1-14-32-33-29(45-14)44-13-16-12-43-27-21(26(40)35(27)22(16)28(41)42)31-23(37)20(15-7-3-2-4-8-15)30-19(36)11-34-24(38)17-9-5-6-10-18(17)25(34)39/h2-10,20-21,27H,11-13H2,1H3,(H,30,36)(H,31,37)(H,41,42)/t20?,21?,27-/m0/s1
• InChIKey: DYWCUUFYBDRNSY-HTLZXYJSSA-N
• XLogP: 1.83
• TPSA: 178.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 57246864) is (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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(NC(=O)C(NC(=O)CN4C(=O)c5ccccc5C4=O)c4ccccc4)[C@@H]3SC2)s1.

What is the InChIKey of (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 DYWCUUFYBDRNSY-HTLZXYJSSA-N. The full InChI is InChI=1S/C29H24N6O7S3/c1-14-32-33-29(45-14)44-13-16-12-43-27-21(26(40)35(27)22(16)28(41)42)31-23(37)20(15-7-3-2-4-8-15)30-19(36)11-34-24(38)17-9-5-6-10-18(17)25(34)39/h2-10,20-21,27H,11-13H2,1H3,(H,30,36)(H,31,37)(H,41,42)/t20?,21?,27-/m0/s1.

What are the key properties of (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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?

(6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 664.75 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 57246864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).