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

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

(4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14499023) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is (4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	14499023
Molecular Formula	C17H24N4O5S
Molecular Weight	396.47 g/mol
Exact Mass	396.15
IUPAC Name	(4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]3[C@H]2C)C[C@H]1C(N)=O
InChI	InChI=1S/C17H24N4O5S/c1-6-12-11(7(2)22)16(24)21(12)13(17(25)26)14(6)27-9-4-10(15(19)23)20(5-9)8(3)18/h6-7,9-12,18,22H,4-5H2,1-3H3,(H2,19,23)(H,25,26)/b18-8+/t6-,7-,9+,10+,11-,12+/m1/s1
InChIKey	NTDVMCAFVUGKDZ-GXCSUZOLSA-N
XLogP	-0.20
TPSA	148.02 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14499023) is (4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]3[C@H]2C)C[C@H]1C(N)=O.

What is the InChIKey of (4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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 NTDVMCAFVUGKDZ-GXCSUZOLSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-6-12-11(7(2)22)16(24)21(12)13(17(25)26)14(6)27-9-4-10(15(19)23)20(5-9)8(3)18/h6-7,9-12,18,22H,4-5H2,1-3H3,(H2,19,23)(H,25,26)/b18-8+/t6-,7-,9+,10+,11-,12+/m1/s1.

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

(4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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 396.47 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-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 14499023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).