(4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]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

C21H33N5O5S — CID 170349031

About (4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]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-[1-[[2-(dimethylamino)acetyl]amino]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 170349031) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is (4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]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-[1-[[2-(dimethylamino)acetyl]amino]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: 170349031
• Molecular Formula: C21H33N5O5S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.22
• IUPAC Name: (4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]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: CC(NC(=O)CN(C)C)[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/C21H33N5O5S/c1-10-16-15(11(2)23-14(27)9-24(3)4)20(29)26(16)17(21(30)31)18(10)32-12-7-13(22-8-12)19(28)25(5)6/h10-13,15-16,22H,7-9H2,1-6H3,(H,23,27)(H,30,31)/t10-,11?,12+,13+,15-,16-/m1/s1
• InChIKey: TVWMTQSFRNQSAJ-CETLCSGFSA-N
• XLogP: -0.62
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]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-[1-[[2-(dimethylamino)acetyl]amino]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 170349031) is (4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]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-[1-[[2-(dimethylamino)acetyl]amino]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-[1-[[2-(dimethylamino)acetyl]amino]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 CC(NC(=O)CN(C)C)[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-[1-[[2-(dimethylamino)acetyl]amino]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 TVWMTQSFRNQSAJ-CETLCSGFSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-10-16-15(11(2)23-14(27)9-24(3)4)20(29)26(16)17(21(30)31)18(10)32-12-7-13(22-8-12)19(28)25(5)6/h10-13,15-16,22H,7-9H2,1-6H3,(H,23,27)(H,30,31)/t10-,11?,12+,13+,15-,16-/m1/s1.

What are the key properties of (4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]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-[1-[[2-(dimethylamino)acetyl]amino]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 467.59 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]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 170349031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).