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

C19H28N4O6S — CID 164517539

About (4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-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-[(1R)-1-(carboxymethylamino)ethyl]-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 164517539) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-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-[(1R)-1-(carboxymethylamino)ethyl]-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: 164517539
• Molecular Formula: C19H28N4O6S
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.17
• IUPAC Name: (4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-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](NCC(=O)O)[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/C19H28N4O6S/c1-8-14-13(9(2)20-7-12(24)25)18(27)23(14)15(19(28)29)16(8)30-10-5-11(21-6-10)17(26)22(3)4/h8-11,13-14,20-21H,5-7H2,1-4H3,(H,24,25)(H,28,29)/t8-,9-,10+,11+,13-,14-/m1/s1
• InChIKey: LZLALDZQQJDTJD-BSTSDWCZSA-N
• XLogP: -0.63
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-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-[(1R)-1-(carboxymethylamino)ethyl]-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 164517539) is (4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-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-[(1R)-1-(carboxymethylamino)ethyl]-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-[(1R)-1-(carboxymethylamino)ethyl]-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](NCC(=O)O)[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-[(1R)-1-(carboxymethylamino)ethyl]-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 LZLALDZQQJDTJD-BSTSDWCZSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-8-14-13(9(2)20-7-12(24)25)18(27)23(14)15(19(28)29)16(8)30-10-5-11(21-6-10)17(26)22(3)4/h8-11,13-14,20-21H,5-7H2,1-4H3,(H,24,25)(H,28,29)/t8-,9-,10+,11+,13-,14-/m1/s1.

What are the key properties of (4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-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-[(1R)-1-(carboxymethylamino)ethyl]-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 440.52 g/mol, XLogP of -0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-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 164517539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).