(6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H31N6O9S2+ — CID 172929908

About (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172929908) has the molecular formula C28H31N6O9S2+ and a molecular weight of 659.72 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172929908
• Molecular Formula: C28H31N6O9S2+
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.16
• IUPAC Name: (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[N+]1(C/C=C/C2=C(C(=O)O)N3C(=O)[C@H](NC(=O)/C=N\OC(C(=O)O)(c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)CCCC1
• InChI: InChI=1S/C28H30N6O9S2/c1-34(8-2-3-9-34)10-4-5-15-13-44-24-21(23(38)33(24)22(15)25(39)40)32-20(37)12-30-43-28(26(41)42,19-14-45-27(29)31-19)16-6-7-17(35)18(36)11-16/h4-7,11-12,14,21,24H,2-3,8-10,13H2,1H3,(H6-,29,30,31,32,35,36,37,39,40,41,42)/p+1/b5-4+/t21-,24+,28?/m0/s1
• InChIKey: JQMFKZMOSOFLOI-FMURGMROSA-O
• XLogP: 1.00
• TPSA: 224.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172929908) is (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[N+]1(C/C=C/C2=C(C(=O)O)N3C(=O)[C@H](NC(=O)/C=N\OC(C(=O)O)(c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)CCCC1.

What is the InChIKey of (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JQMFKZMOSOFLOI-FMURGMROSA-O. The full InChI is InChI=1S/C28H30N6O9S2/c1-34(8-2-3-9-34)10-4-5-15-13-44-24-21(23(38)33(24)22(15)25(39)40)32-20(37)12-30-43-28(26(41)42,19-14-45-27(29)31-19)16-6-7-17(35)18(36)11-16/h4-7,11-12,14,21,24H,2-3,8-10,13H2,1H3,(H6-,29,30,31,32,35,36,37,39,40,41,42)/p+1/b5-4+/t21-,24+,28?/m0/s1.

What are the key properties of (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 659.72 g/mol, XLogP of 1.00, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172929908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).