(6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H31N8O7S+ — CID 173320760

About (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173320760) has the molecular formula C28H31N8O7S+ and a molecular weight of 623.67 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173320760
• Molecular Formula: C28H31N8O7S+
• Molecular Weight: 623.67 g/mol
• Exact Mass: 623.20
• IUPAC Name: (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1cccc(N2CCC(=CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(N)=O)c5csc(N)n5)[C@H]4CC3)C2=O)c1
• InChI: InChI=1S/C28H30N8O7S/c1-28(2,26(29)42)43-33-19(17-13-44-27(30)31-17)22(37)32-20-18-7-6-14(21(25(40)41)36(18)24(20)39)11-15-8-10-35(23(15)38)16-5-4-9-34(3)12-16/h4-5,9,11-13,18,20H,6-8,10H2,1-3H3,(H5-,29,30,31,32,37,40,41,42)/p+1/b15-11?,33-19-/t18-,20+/m1/s1
• InChIKey: JQCXTLYWUKBQTM-GNBSEWGQSA-O
• XLogP: -0.27
• TPSA: 214.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.67
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173320760) is (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1cccc(N2CCC(=CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(N)=O)c5csc(N)n5)[C@H]4CC3)C2=O)c1.

What is the InChIKey of (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JQCXTLYWUKBQTM-GNBSEWGQSA-O. The full InChI is InChI=1S/C28H30N8O7S/c1-28(2,26(29)42)43-33-19(17-13-44-27(30)31-17)22(37)32-20-18-7-6-14(21(25(40)41)36(18)24(20)39)11-15-8-10-35(23(15)38)16-5-4-9-34(3)12-16/h4-5,9,11-13,18,20H,6-8,10H2,1-3H3,(H5-,29,30,31,32,37,40,41,42)/p+1/b15-11?,33-19-/t18-,20+/m1/s1.

What are the key properties of (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 623.67 g/mol, XLogP of -0.27, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173320760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).