(4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H27N5O5S — CID 155118280

About (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118280) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 155118280
• Molecular Formula: C20H27N5O5S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.17
• IUPAC Name: (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)CC#N)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C20H27N5O5S/c1-9-15-14(10(2)23-13(26)5-6-21)19(28)25(15)16(20(29)30)17(9)31-11-7-12(22-8-11)18(27)24(3)4/h9-12,14-15,22H,5,7-8H2,1-4H3,(H,23,26)(H,29,30)/t9-,10-,11?,12?,14-,15+/m1/s1
• InChIKey: WEAHWDCFMHCCEP-GUMIUIBASA-N
• XLogP: -0.27
• TPSA: 142.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118280) is (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)CC#N)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)[C@H](C)[C@@H]12.

What is the InChIKey of (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is WEAHWDCFMHCCEP-GUMIUIBASA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-9-15-14(10(2)23-13(26)5-6-21)19(28)25(15)16(20(29)30)17(9)31-11-7-12(22-8-11)18(27)24(3)4/h9-12,14-15,22H,5,7-8H2,1-4H3,(H,23,26)(H,29,30)/t9-,10-,11?,12?,14-,15+/m1/s1.

What are the key properties of (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of -0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).