(6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H26ClN7O9S — CID 22819226

About (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22819226) has the molecular formula C29H26ClN7O9S and a molecular weight of 684.09 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22819226
• Molecular Formula: C29H26ClN7O9S
• Molecular Weight: 684.09 g/mol
• Exact Mass: 683.12
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(Nc4ccc(Cl)cc4)[nH]c3=O)[C@@H]2SC1
• InChI: InChI=1S/C29H26ClN7O9S/c1-13(38)46-11-15-12-47-26-20(25(42)37(26)22(15)27(43)44)34-24(41)21(14-2-8-18(39)9-3-14)36(28(31)45)19-10-32-29(35-23(19)40)33-17-6-4-16(30)5-7-17/h2-10,20-21,26,39H,11-12H2,1H3,(H2,31,45)(H,34,41)(H,43,44)(H2,32,33,35,40)/t20?,21?,26-/m0/s1
• InChIKey: HGJYMHYMCOONNT-NSOLWDIASA-N
• XLogP: 1.80
• TPSA: 237.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.09
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22819226) is (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(Nc4ccc(Cl)cc4)[nH]c3=O)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HGJYMHYMCOONNT-NSOLWDIASA-N. The full InChI is InChI=1S/C29H26ClN7O9S/c1-13(38)46-11-15-12-47-26-20(25(42)37(26)22(15)27(43)44)34-24(41)21(14-2-8-18(39)9-3-14)36(28(31)45)19-10-32-29(35-23(19)40)33-17-6-4-16(30)5-7-17/h2-10,20-21,26,39H,11-12H2,1H3,(H2,31,45)(H,34,41)(H,43,44)(H2,32,33,35,40)/t20?,21?,26-/m0/s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 684.09 g/mol, XLogP of 1.80, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22819226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).