(2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium

C30H38N7O7S2+ — CID 10509546

About (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium

(2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium (PubChem CID 10509546) has the molecular formula C30H38N7O7S2+ and a molecular weight of 672.81 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium
• PubChem CID: 10509546
• Molecular Formula: C30H38N7O7S2+
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.23
• IUPAC Name: (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium
• SMILES: CC[N+](C)(C/C=C\CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1)CC(N)=O
• InChI: InChI=1S/C30H37N7O7S2/c1-5-37(2,14-22(31)38)13-7-6-8-19-16-45-28-24(34-26(39)23(35-43-4)21-17-46-30(32)33-21)27(40)36(28)25(19)29(41)44-15-18-9-11-20(42-3)12-10-18/h6-7,9-12,17,24,28H,5,8,13-16H2,1-4H3,(H4-,31,32,33,34,38,39)/p+1/b7-6-,35-23-/t24-,28-,37?/m1/s1
• InChIKey: HBFUYKOOQNGDTR-PXXRLDRQSA-O
• XLogP: 1.38
• TPSA: 188.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium?

The IUPAC name of (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium (CID 10509546) is (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium.

What is the SMILES notation for (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium?

The canonical SMILES for (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium is CC[N+](C)(C/C=C\CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1)CC(N)=O.

What is the InChIKey of (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium?

The InChIKey is HBFUYKOOQNGDTR-PXXRLDRQSA-O. The full InChI is InChI=1S/C30H37N7O7S2/c1-5-37(2,14-22(31)38)13-7-6-8-19-16-45-28-24(34-26(39)23(35-43-4)21-17-46-30(32)33-21)27(40)36(28)25(19)29(41)44-15-18-9-11-20(42-3)12-10-18/h6-7,9-12,17,24,28H,5,8,13-16H2,1-4H3,(H4-,31,32,33,34,38,39)/p+1/b7-6-,35-23-/t24-,28-,37?/m1/s1.

What are the key properties of (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium?

(2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium has a molecular weight of 672.81 g/mol, XLogP of 1.38, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl)-[(Z)-4-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]but-2-enyl]-ethyl-methylazanium is sourced from PubChem (CID 10509546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).