(6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69465794) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	69465794
Molecular Formula	C24H25N3O5S2
Molecular Weight	499.61 g/mol
Exact Mass	499.12
IUPAC Name	(6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(CSc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(CC4CC4)C3=O)CS[C@H]12
InChI	InChI=1S/C24H25N3O5S2/c28-18(13-33-17-4-2-1-3-5-17)25-19-22(30)27-20(24(31)32)16(12-34-23(19)27)10-15-8-9-26(21(15)29)11-14-6-7-14/h1-5,10,14,19,23H,6-9,11-13H2,(H,25,28)(H,31,32)/t19-,23-/m1/s1
InChIKey	PFUXWCSRMLLTAR-AUSIDOKSSA-N
XLogP	2.09
TPSA	107.02 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69465794) is (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(CC4CC4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PFUXWCSRMLLTAR-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c28-18(13-33-17-4-2-1-3-5-17)25-19-22(30)27-20(24(31)32)16(12-34-23(19)27)10-15-8-9-26(21(15)29)11-14-6-7-14/h1-5,10,14,19,23H,6-9,11-13H2,(H,25,28)(H,31,32)/t19-,23-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69465794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).