(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C24H28N6O9S — CID 67909425

About (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67909425) has the molecular formula C24H28N6O9S and a molecular weight of 576.59 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 67909425
• Molecular Formula: C24H28N6O9S
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.16
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)C[C@@]1(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C24H28N6O9S/c1-12-26-11-15(30(37)38)28(12)8-9-39-16(32)10-24(22(35)36)23(2,3)40-21-18(20(34)29(21)24)27-19(33)17(25)13-4-6-14(31)7-5-13/h4-7,11,17-18,21,31H,8-10,25H2,1-3H3,(H,27,33)(H,35,36)/t17-,18-,21-,24+/m1/s1
• InChIKey: DJMVEJKXOLMYHJ-FQBFJXBRSA-N
• XLogP: 0.44
• TPSA: 220.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67909425) is (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1ncc([N+](=O)[O-])n1CCOC(=O)C[C@@]1(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1(C)C.

What is the InChIKey of (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is DJMVEJKXOLMYHJ-FQBFJXBRSA-N. The full InChI is InChI=1S/C24H28N6O9S/c1-12-26-11-15(30(37)38)28(12)8-9-39-16(32)10-24(22(35)36)23(2,3)40-21-18(20(34)29(21)24)27-19(33)17(25)13-4-6-14(31)7-5-13/h4-7,11,17-18,21,31H,8-10,25H2,1-3H3,(H,27,33)(H,35,36)/t17-,18-,21-,24+/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 576.59 g/mol, XLogP of 0.44, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-2-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67909425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).