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

C21H30N8O5S — CID 157478789

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

(4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 157478789) has the molecular formula C21H30N8O5S and a molecular weight of 506.59 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-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,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 157478789
• Molecular Formula: C21H30N8O5S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.21
• IUPAC Name: (4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-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](CC(=O)Cn1nnnc1N)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H30N8O5S/c1-9(5-11(30)8-28-21(22)24-25-26-28)14-15-10(2)17(16(20(33)34)29(15)19(14)32)35-12-6-13(23-7-12)18(31)27(3)4/h9-10,12-15,23H,5-8H2,1-4H3,(H,33,34)(H2,22,24,26)/t9-,10+,12-,13-,14+,15+/m0/s1
• InChIKey: BVXKUPJIBCBVHX-VZAFDTFASA-N
• XLogP: -0.82
• TPSA: 176.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-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,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 157478789) is (4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-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,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-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,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-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](CC(=O)Cn1nnnc1N)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.

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

The InChIKey is BVXKUPJIBCBVHX-VZAFDTFASA-N. The full InChI is InChI=1S/C21H30N8O5S/c1-9(5-11(30)8-28-21(22)24-25-26-28)14-15-10(2)17(16(20(33)34)29(15)19(14)32)35-12-6-13(23-7-12)18(31)27(3)4/h9-10,12-15,23H,5-8H2,1-4H3,(H,33,34)(H2,22,24,26)/t9-,10+,12-,13-,14+,15+/m0/s1.

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

(4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-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 506.59 g/mol, XLogP of -0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-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 157478789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).