(6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H29FN8O7S2 — CID 173286359

About (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173286359) has the molecular formula C31H29FN8O7S2 and a molecular weight of 708.75 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173286359
• Molecular Formula: C31H29FN8O7S2
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.16
• IUPAC Name: (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1cnnc1SCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=C3CCN(Cc4cc[n+](CC(=O)Nc5ccc(O)c(F)c5)cc4)C3=O)CS[C@H]12
• InChI: InChI=1S/C31H29FN8O7S2/c1-37-16-33-36-31(37)49-15-24(43)35-25-28(45)40-26(30(46)47)19(14-48-29(25)40)10-18-6-9-39(27(18)44)12-17-4-7-38(8-5-17)13-23(42)34-20-2-3-22(41)21(32)11-20/h2-5,7-8,10-11,16,25,29H,6,9,12-15H2,1H3,(H3-,34,35,41,42,43,46,47)/t25-,29-/m1/s1
• InChIKey: IZGZYASYQJJNEA-VAVYLYDRSA-N
• XLogP: -0.56
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173286359) is (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1cnnc1SCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=C3CCN(Cc4cc[n+](CC(=O)Nc5ccc(O)c(F)c5)cc4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IZGZYASYQJJNEA-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H29FN8O7S2/c1-37-16-33-36-31(37)49-15-24(43)35-25-28(45)40-26(30(46)47)19(14-48-29(25)40)10-18-6-9-39(27(18)44)12-17-4-7-38(8-5-17)13-23(42)34-20-2-3-22(41)21(32)11-20/h2-5,7-8,10-11,16,25,29H,6,9,12-15H2,1H3,(H3-,34,35,41,42,43,46,47)/t25-,29-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 708.75 g/mol, XLogP of -0.56, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).