(7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H29N9O7S2 — CID 70622016

About (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70622016) has the molecular formula C24H29N9O7S2 and a molecular weight of 619.69 g/mol. Its IUPAC name is (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70622016
• Molecular Formula: C24H29N9O7S2
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.16
• IUPAC Name: (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)N(N)C(=O)OC(C)(C)C)c3ccccc3)C2SC1
• InChI: InChI=1S/C24H29N9O7S2/c1-24(2,3)40-23(39)33(25)21(38)27-14(12-8-6-5-7-9-12)17(34)26-15-18(35)32-16(20(36)37)13(10-41-19(15)32)11-42-22-28-29-30-31(22)4/h5-9,14-15,19H,10-11,25H2,1-4H3,(H,26,34)(H,27,38)(H,36,37)/t14?,15-,19?/m0/s1
• InChIKey: ZVCIBDRZXBQCCE-HVEKOLDVSA-N
• XLogP: 0.60
• TPSA: 214.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70622016) is (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)N(N)C(=O)OC(C)(C)C)c3ccccc3)C2SC1.

What is the InChIKey of (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZVCIBDRZXBQCCE-HVEKOLDVSA-N. The full InChI is InChI=1S/C24H29N9O7S2/c1-24(2,3)40-23(39)33(25)21(38)27-14(12-8-6-5-7-9-12)17(34)26-15-18(35)32-16(20(36)37)13(10-41-19(15)32)11-42-22-28-29-30-31(22)4/h5-9,14-15,19H,10-11,25H2,1-4H3,(H,26,34)(H,27,38)(H,36,37)/t14?,15-,19?/m0/s1.

What are the key properties of (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 619.69 g/mol, XLogP of 0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70622016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).