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

C29H28N6O8S — CID 54118597

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

(6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54118597) has the molecular formula C29H28N6O8S and a molecular weight of 620.64 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54118597
• Molecular Formula: C29H28N6O8S
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.17
• IUPAC Name: (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-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(c6ccccc6)NN5C4=O)c3)[C@@H]2SC1
• InChI: InChI=1S/C29H28N6O8S/c1-15(36)43-13-18-14-44-26-23(25(38)34(26)24(18)27(39)40)31-21(37)11-16-6-5-9-19(10-16)30-28(41)33-12-20-22(32-35(20)29(33)42)17-7-3-2-4-8-17/h2-10,20,22-23,26,32H,11-14H2,1H3,(H,30,41)(H,31,37)(H,39,40)/t20?,22?,23?,26-/m0/s1
• InChIKey: NMBFXPYSWRYGBF-WBQUGXLASA-N
• XLogP: 1.43
• TPSA: 177.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54118597) is (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-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(c6ccccc6)NN5C4=O)c3)[C@@H]2SC1.

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

The InChIKey is NMBFXPYSWRYGBF-WBQUGXLASA-N. The full InChI is InChI=1S/C29H28N6O8S/c1-15(36)43-13-18-14-44-26-23(25(38)34(26)24(18)27(39)40)31-21(37)11-16-6-5-9-19(10-16)30-28(41)33-12-20-22(32-35(20)29(33)42)17-7-3-2-4-8-17/h2-10,20,22-23,26,32H,11-14H2,1H3,(H,30,41)(H,31,37)(H,39,40)/t20?,22?,23?,26-/m0/s1.

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

(6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 620.64 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[3-[(2-oxo-6-phenyl-1,3,7-triazabicyclo[3.2.0]heptane-3-carbonyl)amino]phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54118597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).