(2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C30H29N5O8S — CID 22819113

About (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22819113) has the molecular formula C30H29N5O8S and a molecular weight of 619.66 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 22819113
• Molecular Formula: C30H29N5O8S
• Molecular Weight: 619.66 g/mol
• Exact Mass: 619.17
• IUPAC Name: (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(=O)Nc1ccc(-c2ccc(C(=O)N(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C30H29N5O8S/c1-14(36)32-17-8-4-15(5-9-17)20-13-12-19(24(38)33-20)25(39)34(26(40)21(31)16-6-10-18(37)11-7-16)22-27(41)35-23(29(42)43)30(2,3)44-28(22)35/h4-13,21-23,28,37H,31H2,1-3H3,(H,32,36)(H,33,38)(H,42,43)/t21?,22-,23+,28-/m1/s1
• InChIKey: XHTQCSGNHLNTCF-HNXXKQDASA-N
• XLogP: 1.89
• TPSA: 203.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22819113) is (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)Nc1ccc(-c2ccc(C(=O)N(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1.

What is the InChIKey of (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is XHTQCSGNHLNTCF-HNXXKQDASA-N. The full InChI is InChI=1S/C30H29N5O8S/c1-14(36)32-17-8-4-15(5-9-17)20-13-12-19(24(38)33-20)25(39)34(26(40)21(31)16-6-10-18(37)11-7-16)22-27(41)35-23(29(42)43)30(2,3)44-28(22)35/h4-13,21-23,28,37H,31H2,1-3H3,(H,32,36)(H,33,38)(H,42,43)/t21?,22-,23+,28-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 619.66 g/mol, XLogP of 1.89, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22819113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).