(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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 58062435) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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	58062435
Molecular Formula	C24H31N3O6S
Molecular Weight	489.59 g/mol
Exact Mass	489.19
IUPAC Name	(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4ccccc4O)C3)[C@H](C)[C@H]12
InChI	InChI=1S/C24H31N3O6S/c1-12-19-18(13(2)28)23(31)27(19)20(24(32)33)21(12)34-15-9-16(22(30)25(3)4)26(11-15)10-14-7-5-6-8-17(14)29/h5-8,12-13,15-16,18-19,28-29H,9-11H2,1-4H3,(H,32,33)/t12-,13-,15+,16+,18-,19-/m1/s1
InChIKey	DEQCVLPQJXLXNB-UEEHGTSNSA-N
XLogP	1.31
TPSA	121.62 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062435) is (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4ccccc4O)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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 DEQCVLPQJXLXNB-UEEHGTSNSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-12-19-18(13(2)28)23(31)27(19)20(24(32)33)21(12)34-15-9-16(22(30)25(3)4)26(11-15)10-14-7-5-6-8-17(14)29/h5-8,12-13,15-16,18-19,28-29H,9-11H2,1-4H3,(H,32,33)/t12-,13-,15+,16+,18-,19-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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 489.59 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]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 58062435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).