(6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H28N6O8S2 — CID 54442136

About (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54442136) has the molecular formula C25H28N6O8S2 and a molecular weight of 604.67 g/mol. Its IUPAC name is (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54442136
• Molecular Formula: C25H28N6O8S2
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.14
• IUPAC Name: (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncn3CC(=O)O)CS[C@@H]12)c1ccccc1
• InChI: InChI=1S/C25H28N6O8S2/c1-25(2,3)39-24(38)28-16(13-7-5-4-6-8-13)19(34)27-17-20(35)31-18(22(36)37)14(10-40-21(17)31)11-41-23-29-26-12-30(23)9-15(32)33/h4-8,12,16-17,21H,9-11H2,1-3H3,(H,27,34)(H,28,38)(H,32,33)(H,36,37)/t16?,17?,21-/m0/s1
• InChIKey: WOWFWZLDDHYWDG-BPZDKFOGSA-N
• XLogP: 1.46
• TPSA: 193.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54442136) is (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncn3CC(=O)O)CS[C@@H]12)c1ccccc1.

What is the InChIKey of (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WOWFWZLDDHYWDG-BPZDKFOGSA-N. The full InChI is InChI=1S/C25H28N6O8S2/c1-25(2,3)39-24(38)28-16(13-7-5-4-6-8-13)19(34)27-17-20(35)31-18(22(36)37)14(10-40-21(17)31)11-41-23-29-26-12-30(23)9-15(32)33/h4-8,12,16-17,21H,9-11H2,1-3H3,(H,27,34)(H,28,38)(H,32,33)(H,36,37)/t16?,17?,21-/m0/s1.

What are the key properties of (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 604.67 g/mol, XLogP of 1.46, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[4-(carboxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54442136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).