7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H33ClN9O11S2+ — CID 134485516

About 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 134485516) has the molecular formula C31H33ClN9O11S2+ and a molecular weight of 807.24 g/mol. Its IUPAC name is 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 134485516
• Molecular Formula: C31H33ClN9O11S2+
• Molecular Weight: 807.24 g/mol
• Exact Mass: 806.14
• IUPAC Name: 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1CC=C(N)SC(Cl)=C1/C(=N/OC(C)(C)C(=O)O)C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cnc(N)c(NC(=O)c4cc(=O)c(O)cn4O)c3)CSC12
• InChI: InChI=1S/C31H32ClN9O11S2/c1-12-4-5-18(33)54-23(32)19(12)20(38-52-31(2,3)30(49)50)26(45)37-21-27(46)41-22(29(47)48)13(10-53-28(21)41)7-39-8-14(24(34)35-11-39)36-25(44)15-6-16(42)17(43)9-40(15)51/h5-6,8-9,11-12,21,28,34,51H,4,7,10,33H2,1-3H3,(H5,36,37,43,44,45,47,48,49,50)/p+1/b38-20-
• InChIKey: GTNWRGZEEQYMNB-KWQVAVEISA-O
• XLogP: 0.31
• TPSA: 305.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.24
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 134485516) is 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1CC=C(N)SC(Cl)=C1/C(=N/OC(C)(C)C(=O)O)C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cnc(N)c(NC(=O)c4cc(=O)c(O)cn4O)c3)CSC12.

What is the InChIKey of 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GTNWRGZEEQYMNB-KWQVAVEISA-O. The full InChI is InChI=1S/C31H32ClN9O11S2/c1-12-4-5-18(33)54-23(32)19(12)20(38-52-31(2,3)30(49)50)26(45)37-21-27(46)41-22(29(47)48)13(10-53-28(21)41)7-39-8-14(24(34)35-11-39)36-25(44)15-6-16(42)17(43)9-40(15)51/h5-6,8-9,11-12,21,28,34,51H,4,7,10,33H2,1-3H3,(H5,36,37,43,44,45,47,48,49,50)/p+1/b38-20-.

What are the key properties of 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 807.24 g/mol, XLogP of 0.31, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(7-amino-2-chloro-4-methyl-4,5-dihydrothiepin-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-amino-5-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 134485516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).