(6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H27ClN6O8S — CID 70599432

About (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70599432) has the molecular formula C29H27ClN6O8S and a molecular weight of 655.09 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]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-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70599432
• Molecular Formula: C29H27ClN6O8S
• Molecular Weight: 655.09 g/mol
• Exact Mass: 654.13
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]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)Cc3cccc(NC(=O)N4CC5C(c6cccc(Cl)c6)NN5C4=O)c3)[C@@H]2SC1
• InChI: InChI=1S/C29H27ClN6O8S/c1-14(37)44-12-17-13-45-26-23(25(39)35(26)24(17)27(40)41)32-21(38)9-15-4-2-7-19(8-15)31-28(42)34-11-20-22(33-36(20)29(34)43)16-5-3-6-18(30)10-16/h2-8,10,20,22-23,26,33H,9,11-13H2,1H3,(H,31,42)(H,32,38)(H,40,41)/t20?,22?,23?,26-/m0/s1
• InChIKey: NGSZQLUYHWPNFJ-WBQUGXLASA-N
• XLogP: 2.08
• TPSA: 177.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.09
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]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-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70599432) is (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]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-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]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-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]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)Cc3cccc(NC(=O)N4CC5C(c6cccc(Cl)c6)NN5C4=O)c3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NGSZQLUYHWPNFJ-WBQUGXLASA-N. The full InChI is InChI=1S/C29H27ClN6O8S/c1-14(37)44-12-17-13-45-26-23(25(39)35(26)24(17)27(40)41)32-21(38)9-15-4-2-7-19(8-15)31-28(42)34-11-20-22(33-36(20)29(34)43)16-5-3-6-18(30)10-16/h2-8,10,20,22-23,26,33H,9,11-13H2,1H3,(H,31,42)(H,32,38)(H,40,41)/t20?,22?,23?,26-/m0/s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 655.09 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[6-(3-chlorophenyl)-2-oxo-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70599432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).