(6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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

C29H28N6O9S3 — CID 22818497

About (6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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 22818497) has the molecular formula C29H28N6O9S3 and a molecular weight of 700.78 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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: 22818497
• Molecular Formula: C29H28N6O9S3
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.11
• IUPAC Name: (6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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: CO[C@@]1(NC(=O)C(NC(=O)N(C)C(=O)c2ccc(O)c(O)c2)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]21
• InChI: InChI=1S/C29H28N6O9S3/c1-14-32-33-28(47-14)46-13-17-12-45-26-29(44-3,25(42)35(26)21(17)24(40)41)31-22(38)20(15-7-5-4-6-8-15)30-27(43)34(2)23(39)16-9-10-18(36)19(37)11-16/h4-11,20,26,36-37H,12-13H2,1-3H3,(H,30,43)(H,31,38)(H,40,41)/t20?,26-,29-/m0/s1
• InChIKey: KYIGQLCAVXVZEI-YBZGVPESSA-N
• XLogP: 2.29
• TPSA: 211.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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 22818497) is (6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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 CO[C@@]1(NC(=O)C(NC(=O)N(C)C(=O)c2ccc(O)c(O)c2)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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 KYIGQLCAVXVZEI-YBZGVPESSA-N. The full InChI is InChI=1S/C29H28N6O9S3/c1-14-32-33-28(47-14)46-13-17-12-45-26-29(44-3,25(42)35(26)21(17)24(40)41)31-22(38)20(15-7-5-4-6-8-15)30-27(43)34(2)23(39)16-9-10-18(36)19(37)11-16/h4-11,20,26,36-37H,12-13H2,1-3H3,(H,30,43)(H,31,38)(H,40,41)/t20?,26-,29-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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 700.78 g/mol, XLogP of 2.29, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[[(3,4-dihydroxybenzoyl)-methylcarbamoyl]amino]-2-phenylacetyl]amino]-7-methoxy-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 22818497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).