methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H27N7O6S2 — CID 22819423

About methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22819423) has the molecular formula C22H27N7O6S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22819423
• Molecular Formula: C22H27N7O6S2
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.15
• IUPAC Name: methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCc1cc(O)cc(C(N)C(=O)NC2(OC)C(=O)N3C(C(=O)OC)=C(CSn4nnnc4C)CS[C@H]32)c1
• InChI: InChI=1S/C22H27N7O6S2/c1-5-12-6-13(8-15(30)7-12)16(23)18(31)24-22(35-4)20(33)28-17(19(32)34-3)14(9-36-21(22)28)10-37-29-11(2)25-26-27-29/h6-8,16,21,30H,5,9-10,23H2,1-4H3,(H,24,31)/t16?,21-,22?/m0/s1
• InChIKey: GUZNHGILUUKZKI-QJVIICBYSA-N
• XLogP: 0.25
• TPSA: 174.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22819423) is methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCc1cc(O)cc(C(N)C(=O)NC2(OC)C(=O)N3C(C(=O)OC)=C(CSn4nnnc4C)CS[C@H]32)c1.

What is the InChIKey of methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GUZNHGILUUKZKI-QJVIICBYSA-N. The full InChI is InChI=1S/C22H27N7O6S2/c1-5-12-6-13(8-15(30)7-12)16(23)18(31)24-22(35-4)20(33)28-17(19(32)34-3)14(9-36-21(22)28)10-37-29-11(2)25-26-27-29/h6-8,16,21,30H,5,9-10,23H2,1-4H3,(H,24,31)/t16?,21-,22?/m0/s1.

What are the key properties of methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 549.64 g/mol, XLogP of 0.25, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-7-[[2-amino-2-(3-ethyl-5-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(5-methyltetrazol-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22819423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).