(6R,7R)-3-[[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 69467309) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (6R,7R)-3-[[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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	69467309
Molecular Formula	C27H31N3O5S2
Molecular Weight	541.70 g/mol
Exact Mass	541.17
IUPAC Name	(6R,7R)-3-[[1-(cyclohexylmethyl)-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(CC4CCCCC4)C3=O)CS[C@H]12
InChI	InChI=1S/C27H31N3O5S2/c31-21(16-36-20-9-5-2-6-10-20)28-22-25(33)30-23(27(34)35)19(15-37-26(22)30)13-18-11-12-29(24(18)32)14-17-7-3-1-4-8-17/h2,5-6,9-10,13,17,22,26H,1,3-4,7-8,11-12,14-16H2,(H,28,31)(H,34,35)/t22-,26-/m1/s1
InChIKey	PZFNMOVSJOIORP-ATIYNZHBSA-N
XLogP	3.26
TPSA	107.02 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	3.26
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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 69467309) is (6R,7R)-3-[[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC4CCCCC4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[[1-(cyclohexylmethyl)-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 PZFNMOVSJOIORP-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c31-21(16-36-20-9-5-2-6-10-20)28-22-25(33)30-23(27(34)35)19(15-37-26(22)30)13-18-11-12-29(24(18)32)14-17-7-3-1-4-8-17/h2,5-6,9-10,13,17,22,26H,1,3-4,7-8,11-12,14-16H2,(H,28,31)(H,34,35)/t22-,26-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 541.70 g/mol, XLogP of 3.26, 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-(cyclohexylmethyl)-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 69467309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).