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

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

(4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67617574) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	67617574
Molecular Formula	C21H31N5O5S
Molecular Weight	465.58 g/mol
Exact Mass	465.20
IUPAC Name	(4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	[H]/N=C(\C)N1CC[C@H](NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1
InChI	InChI=1S/C21H31N5O5S/c1-9-16-15(10(2)27)20(29)26(16)17(21(30)31)18(9)32-13-6-14(23-7-13)19(28)24-12-4-5-25(8-12)11(3)22/h9-10,12-16,22-23,27H,4-8H2,1-3H3,(H,24,28)(H,30,31)/b22-11+/t9-,10-,12+,13+,14+,15-,16-/m1/s1
InChIKey	YGBUFNVSQQWECH-MBSFROESSA-N
XLogP	-0.21
TPSA	146.06 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67617574) is (4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\C)N1CC[C@H](NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1.

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

The InChIKey is YGBUFNVSQQWECH-MBSFROESSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-9-16-15(10(2)27)20(29)26(16)17(21(30)31)18(9)32-13-6-14(23-7-13)19(28)24-12-4-5-25(8-12)11(3)22/h9-10,12-16,22-23,27H,4-8H2,1-3H3,(H,24,28)(H,30,31)/b22-11+/t9-,10-,12+,13+,14+,15-,16-/m1/s1.

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

(4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 465.58 g/mol, XLogP of -0.21, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67617574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).