(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H36ClN7O10S2 — CID 58373947

About (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58373947) has the molecular formula C32H36ClN7O10S2 and a molecular weight of 778.27 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 58373947
• Molecular Formula: C32H36ClN7O10S2
• Molecular Weight: 778.27 g/mol
• Exact Mass: 777.17
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@H](O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C4CCN(C(=O)c5ccc(O)c(O)c5)CC4)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C32H36ClN7O10S2/c1-15(30(46)47)50-37-22(21-25(33)52-32(34)36-21)26(43)35-23-28(45)39-24(31(48)49)17(14-51-29(23)39)13-40(10-2-3-11-40)18-6-8-38(9-7-18)27(44)16-4-5-19(41)20(42)12-16/h4-5,12,15,18,23,29H,2-3,6-11,13-14H2,1H3,(H6-,34,35,36,37,41,42,43,44,46,47,48,49)/t15-,23?,29+/m0/s1
• InChIKey: GNLUKBZGBHLMEH-HHXSCGKOSA-N
• XLogP: 0.30
• TPSA: 248.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.27
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58373947) is (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@H](O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C4CCN(C(=O)c5ccc(O)c(O)c5)CC4)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GNLUKBZGBHLMEH-HHXSCGKOSA-N. The full InChI is InChI=1S/C32H36ClN7O10S2/c1-15(30(46)47)50-37-22(21-25(33)52-32(34)36-21)26(43)35-23-28(45)39-24(31(48)49)17(14-51-29(23)39)13-40(10-2-3-11-40)18-6-8-38(9-7-18)27(44)16-4-5-19(41)20(42)12-16/h4-5,12,15,18,23,29H,2-3,6-11,13-14H2,1H3,(H6-,34,35,36,37,41,42,43,44,46,47,48,49)/t15-,23?,29+/m0/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 778.27 g/mol, XLogP of 0.30, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[1-[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 58373947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).