(6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H25N7O6S2 — CID 69467665

About (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69467665) has the molecular formula C24H25N7O6S2 and a molecular weight of 571.64 g/mol. Its IUPAC name is (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69467665
• Molecular Formula: C24H25N7O6S2
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.13
• IUPAC Name: (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(C5CC5)C4=O)CS[C@H]23)n2nc(CO)nc2n1
• InChI: InChI=1S/C24H25N7O6S2/c1-11-6-17(31-24(25-11)26-15(8-32)28-31)38-10-16(33)27-18-21(35)30-19(23(36)37)13(9-39-22(18)30)7-12-4-5-29(20(12)34)14-2-3-14/h6-7,14,18,22,32H,2-5,8-10H2,1H3,(H,27,33)(H,36,37)/t18-,22-/m1/s1
• InChIKey: YAWIXJFJWZXCIL-XMSQKQJNSA-N
• XLogP: 0.08
• TPSA: 170.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69467665) is (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]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-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(C5CC5)C4=O)CS[C@H]23)n2nc(CO)nc2n1.

What is the InChIKey of (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YAWIXJFJWZXCIL-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H25N7O6S2/c1-11-6-17(31-24(25-11)26-15(8-32)28-31)38-10-16(33)27-18-21(35)30-19(23(36)37)13(9-39-22(18)30)7-12-4-5-29(20(12)34)14-2-3-14/h6-7,14,18,22,32H,2-5,8-10H2,1H3,(H,27,33)(H,36,37)/t18-,22-/m1/s1.

What are the key properties of (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 571.64 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69467665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).