(6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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

C31H30N8O10S2 — CID 22818373

About (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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

(6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 22818373) has the molecular formula C31H30N8O10S2 and a molecular weight of 738.76 g/mol. Its IUPAC name is (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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: (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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: 22818373
• Molecular Formula: C31H30N8O10S2
• Molecular Weight: 738.76 g/mol
• Exact Mass: 738.15
• IUPAC Name: (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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: CC(=O)Oc1ccc(C(=O)N(C)C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccccc2)cc1OC(C)=O
• InChI: InChI=1S/C31H30N8O10S2/c1-15(40)48-20-11-10-18(12-21(20)49-16(2)41)26(43)37(3)30(47)33-22(17-8-6-5-7-9-17)25(42)32-23-27(44)39-24(29(45)46)19(13-50-28(23)39)14-51-31-34-35-36-38(31)4/h5-12,22-23,28H,13-14H2,1-4H3,(H,32,42)(H,33,47)(H,45,46)/t22?,23?,28-/m0/s1
• InChIKey: ABKLCSJQEWMFJO-BSYJTBJZSA-N
• XLogP: 1.11
• TPSA: 232.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 22818373) is (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 CC(=O)Oc1ccc(C(=O)N(C)C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccccc2)cc1OC(C)=O.

What is the InChIKey of (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 ABKLCSJQEWMFJO-BSYJTBJZSA-N. The full InChI is InChI=1S/C31H30N8O10S2/c1-15(40)48-20-11-10-18(12-21(20)49-16(2)41)26(43)37(3)30(47)33-22(17-8-6-5-7-9-17)25(42)32-23-27(44)39-24(29(45)46)19(13-50-28(23)39)14-51-31-34-35-36-38(31)4/h5-12,22-23,28H,13-14H2,1-4H3,(H,32,42)(H,33,47)(H,45,46)/t22?,23?,28-/m0/s1.

What are the key properties of (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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?

(6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 738.76 g/mol, XLogP of 1.11, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[[(3,4-diacetyloxybenzoyl)-methylcarbamoyl]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 22818373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).