(6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26N10O5S3 — CID 131713036

About (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131713036) has the molecular formula C22H26N10O5S3 and a molecular weight of 606.72 g/mol. Its IUPAC name is (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131713036
• Molecular Formula: C22H26N10O5S3
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.12
• IUPAC Name: (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC3C=CCC3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C22H26N10O5S3/c23-6-3-7-31-22(27-29-30-31)40-9-11-8-38-19-15(18(34)32(19)16(11)20(35)36)26-17(33)14(13-10-39-21(24)25-13)28-37-12-4-1-2-5-12/h1,4,10,12,15,19H,2-3,5-9,23H2,(H2,24,25)(H,26,33)(H,35,36)/t12?,15?,19-/m1/s1
• InChIKey: LPAMAIJEWXYEPZ-UZABCXPZSA-N
• XLogP: 0.03
• TPSA: 216.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131713036) is (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC3C=CCC3)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LPAMAIJEWXYEPZ-UZABCXPZSA-N. The full InChI is InChI=1S/C22H26N10O5S3/c23-6-3-7-31-22(27-29-30-31)40-9-11-8-38-19-15(18(34)32(19)16(11)20(35)36)26-17(33)14(13-10-39-21(24)25-13)28-37-12-4-1-2-5-12/h1,4,10,12,15,19H,2-3,5-9,23H2,(H2,24,25)(H,26,33)(H,35,36)/t12?,15?,19-/m1/s1.

What are the key properties of (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 606.72 g/mol, XLogP of 0.03, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131713036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).