(6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N7O7S2 — CID 70590468

About (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70590468) has the molecular formula C21H23N7O7S2 and a molecular weight of 549.59 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70590468
• Molecular Formula: C21H23N7O7S2
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.11
• IUPAC Name: (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)Cc2ccccc2N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCC(=O)O)CS[C@@H]21
• InChI: InChI=1S/C21H23N7O7S2/c1-35-21(23-14(29)8-11-4-2-3-5-13(11)22)18(34)28-16(17(32)33)12(9-36-19(21)28)10-37-20-24-25-26-27(20)7-6-15(30)31/h2-5,19H,6-10,22H2,1H3,(H,23,29)(H,30,31)(H,32,33)/t19-,21+/m1/s1
• InChIKey: WZHULSRPBMZEQF-CTNGQTDRSA-N
• XLogP: -0.22
• TPSA: 202.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70590468) is (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)Cc2ccccc2N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCC(=O)O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WZHULSRPBMZEQF-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23N7O7S2/c1-35-21(23-14(29)8-11-4-2-3-5-13(11)22)18(34)28-16(17(32)33)12(9-36-19(21)28)10-37-20-24-25-26-27(20)7-6-15(30)31/h2-5,19H,6-10,22H2,1H3,(H,23,29)(H,30,31)(H,32,33)/t19-,21+/m1/s1.

What are the key properties of (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 549.59 g/mol, XLogP of -0.22, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70590468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).