(6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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

C23H25N7O6S3 — CID 22812379

About (6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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-[[methyl(methylcarbamoyl)carbamoyl]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 22812379) has the molecular formula C23H25N7O6S3 and a molecular weight of 591.70 g/mol. Its IUPAC name is (6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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-[[methyl(methylcarbamoyl)carbamoyl]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: 22812379
• Molecular Formula: C23H25N7O6S3
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.10
• IUPAC Name: (6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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: CNC(=O)N(C)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1ccccc1
• InChI: InChI=1S/C23H25N7O6S3/c1-11-27-28-23(39-11)38-10-13-9-37-19-15(18(32)30(19)16(13)20(33)34)25-17(31)14(12-7-5-4-6-8-12)26-22(36)29(3)21(35)24-2/h4-8,14-15,19H,9-10H2,1-3H3,(H,24,35)(H,25,31)(H,26,36)(H,33,34)/t14?,15?,19-/m0/s1
• InChIKey: PAFBYCJWEFKOFP-ZOJXTTQQSA-N
• XLogP: 1.40
• TPSA: 173.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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-[[methyl(methylcarbamoyl)carbamoyl]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 22812379) is (6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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-[[methyl(methylcarbamoyl)carbamoyl]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-[[methyl(methylcarbamoyl)carbamoyl]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 CNC(=O)N(C)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1ccccc1.

What is the InChIKey of (6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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 PAFBYCJWEFKOFP-ZOJXTTQQSA-N. The full InChI is InChI=1S/C23H25N7O6S3/c1-11-27-28-23(39-11)38-10-13-9-37-19-15(18(32)30(19)16(13)20(33)34)25-17(31)14(12-7-5-4-6-8-12)26-22(36)29(3)21(35)24-2/h4-8,14-15,19H,9-10H2,1-3H3,(H,24,35)(H,25,31)(H,26,36)(H,33,34)/t14?,15?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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-[[methyl(methylcarbamoyl)carbamoyl]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 591.70 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]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 22812379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).