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

C32H37ClN6O10S2 — CID 58373765

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

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58373765) has the molecular formula C32H37ClN6O10S2 and a molecular weight of 765.27 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]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,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 58373765
• Molecular Formula: C32H37ClN6O10S2
• Molecular Weight: 765.27 g/mol
• Exact Mass: 764.17
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)[C@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C32H37ClN6O10S2/c1-15(2)26(31(47)48)49-37-23(19-14-51-32(34)36-19)21(41)11-18-28(44)38-24(30(45)46)16(13-50-29(18)38)12-39(8-3-4-9-39)10-7-35-27(43)17-5-6-20(40)25(42)22(17)33/h5-6,14-15,18,26,29H,3-4,7-13H2,1-2H3,(H6-,34,35,36,37,40,41,42,43,45,46,47,48)/t18-,26+,29-/m1/s1
• InChIKey: RDJIXVCYVDXHKR-XGBTXXBDSA-N
• XLogP: 1.15
• TPSA: 244.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.27
LogP ≤ 5	1.15
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 (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]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,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58373765) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]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,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]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,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)[C@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is RDJIXVCYVDXHKR-XGBTXXBDSA-N. The full InChI is InChI=1S/C32H37ClN6O10S2/c1-15(2)26(31(47)48)49-37-23(19-14-51-32(34)36-19)21(41)11-18-28(44)38-24(30(45)46)16(13-50-29(18)38)12-39(8-3-4-9-39)10-7-35-27(43)17-5-6-20(40)25(42)22(17)33/h5-6,14-15,18,26,29H,3-4,7-13H2,1-2H3,(H6-,34,35,36,37,40,41,42,43,45,46,47,48)/t18-,26+,29-/m1/s1.

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

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]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 765.27 g/mol, XLogP of 1.15, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-methylpropoxy]imino-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]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 58373765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).