(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69467908) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	69467908
Molecular Formula	C20H21N5O5S2
Molecular Weight	475.55 g/mol
Exact Mass	475.10
IUPAC Name	(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(CSc1ncc[nH]1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(C4CC4)C3=O)CS[C@H]12
InChI	InChI=1S/C20H21N5O5S2/c26-13(9-32-20-21-4-5-22-20)23-14-17(28)25-15(19(29)30)11(8-31-18(14)25)7-10-3-6-24(16(10)27)12-1-2-12/h4-5,7,12,14,18H,1-3,6,8-9H2,(H,21,22)(H,23,26)(H,29,30)/b10-7+/t14-,18-/m1/s1
InChIKey	AIPUKJUEOJCQDM-NTNKLDPNSA-N
XLogP	0.56
TPSA	135.70 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69467908) is (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ncc[nH]1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(C4CC4)C3=O)CS[C@H]12.

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

The InChIKey is AIPUKJUEOJCQDM-NTNKLDPNSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c26-13(9-32-20-21-4-5-22-20)23-14-17(28)25-15(19(29)30)11(8-31-18(14)25)7-10-3-6-24(16(10)27)12-1-2-12/h4-5,7,12,14,18H,1-3,6,8-9H2,(H,21,22)(H,23,26)(H,29,30)/b10-7+/t14-,18-/m1/s1.

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

(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69467908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).