(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H37N6O11S2+ — CID 172941177

About (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172941177) has the molecular formula C33H37N6O11S2+ and a molecular weight of 757.82 g/mol. Its IUPAC name is (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172941177
• Molecular Formula: C33H37N6O11S2+
• Molecular Weight: 757.82 g/mol
• Exact Mass: 757.20
• IUPAC Name: (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]1(CCN2C(=O)c3cc(O)c(O)cc3C2=O)CCCC1
• InChI: InChI=1S/C33H36N6O11S2/c1-15-19(13-39(7-4-5-8-39)9-6-37-26(43)16-10-21(40)22(41)11-17(16)27(37)44)25(30(46)47)38-28(45)18(29(38)52-15)12-23(42)24(20-14-51-32(34)35-20)36-50-33(2,3)31(48)49/h10-11,14-15,18,29H,4-9,12-13H2,1-3H3,(H5-,34,35,36,40,41,42,43,44,46,47,48,49)/p+1/t15-,18+,29+/m0/s1
• InChIKey: SGULPUMIDSPQAT-WHOVFKFCSA-O
• XLogP: 1.84
• TPSA: 250.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.82
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172941177) is (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]1(CCN2C(=O)c3cc(O)c(O)cc3C2=O)CCCC1.

What is the InChIKey of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SGULPUMIDSPQAT-WHOVFKFCSA-O. The full InChI is InChI=1S/C33H36N6O11S2/c1-15-19(13-39(7-4-5-8-39)9-6-37-26(43)16-10-21(40)22(41)11-17(16)27(37)44)25(30(46)47)38-28(45)18(29(38)52-15)12-23(42)24(20-14-51-32(34)35-20)36-50-33(2,3)31(48)49/h10-11,14-15,18,29H,4-9,12-13H2,1-3H3,(H5-,34,35,36,40,41,42,43,44,46,47,48,49)/p+1/t15-,18+,29+/m0/s1.

What are the key properties of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 757.82 g/mol, XLogP of 1.84, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172941177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).