(6R)-3-[(5-carbamoyl-4-methyl-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

C25H29N7O7S2 — CID 154416305

About (6R)-3-[(5-carbamoyl-4-methyl-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

(6R)-3-[(5-carbamoyl-4-methyl-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 154416305) has the molecular formula C25H29N7O7S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is (6R)-3-[(5-carbamoyl-4-methyl-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: (6R)-3-[(5-carbamoyl-4-methyl-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: 154416305
• Molecular Formula: C25H29N7O7S2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.16
• IUPAC Name: (6R)-3-[(5-carbamoyl-4-methyl-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: Cn1c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)[C@H]3SC2)nnc1C(N)=O
• InChI: InChI=1S/C25H29N7O7S2/c1-25(2,3)39-24(38)28-14(12-8-6-5-7-9-12)19(34)27-15-20(35)32-16(22(36)37)13(10-40-21(15)32)11-41-23-30-29-18(17(26)33)31(23)4/h5-9,14-15,21H,10-11H2,1-4H3,(H2,26,33)(H,27,34)(H,28,38)(H,36,37)/t14?,15?,21-/m1/s1
• InChIKey: NWVRZSXPXAELBR-ZGDBYOLNSA-N
• XLogP: 1.01
• TPSA: 198.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(5-carbamoyl-4-methyl-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 (6R)-3-[(5-carbamoyl-4-methyl-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 154416305) is (6R)-3-[(5-carbamoyl-4-methyl-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 (6R)-3-[(5-carbamoyl-4-methyl-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 (6R)-3-[(5-carbamoyl-4-methyl-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 Cn1c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)[C@H]3SC2)nnc1C(N)=O.

What is the InChIKey of (6R)-3-[(5-carbamoyl-4-methyl-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 NWVRZSXPXAELBR-ZGDBYOLNSA-N. The full InChI is InChI=1S/C25H29N7O7S2/c1-25(2,3)39-24(38)28-14(12-8-6-5-7-9-12)19(34)27-15-20(35)32-16(22(36)37)13(10-40-21(15)32)11-41-23-30-29-18(17(26)33)31(23)4/h5-9,14-15,21H,10-11H2,1-4H3,(H2,26,33)(H,27,34)(H,28,38)(H,36,37)/t14?,15?,21-/m1/s1.

What are the key properties of (6R)-3-[(5-carbamoyl-4-methyl-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?

(6R)-3-[(5-carbamoyl-4-methyl-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 603.68 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(5-carbamoyl-4-methyl-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 154416305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).