(6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H25N9O6S2 — CID 88773534

About (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88773534) has the molecular formula C21H25N9O6S2 and a molecular weight of 563.62 g/mol. Its IUPAC name is (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88773534
• Molecular Formula: C21H25N9O6S2
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.14
• IUPAC Name: (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NCC(=O)N(c1cccc(NC=O)c1)C1C(=O)N2CC(CSc3nnnn3CCC(N)=O)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C21H25N9O6S2/c22-7-15(33)30(13-3-1-2-12(6-13)24-11-31)16-17(34)28-8-21(19(35)36,9-37-18(16)28)10-38-20-25-26-27-29(20)5-4-14(23)32/h1-3,6,11,16,18H,4-5,7-10,22H2,(H2,23,32)(H,24,31)(H,35,36)/t16?,18-,21?/m1/s1
• InChIKey: QIHGOOCTXBIFDV-NCYVPVAZSA-N
• XLogP: -1.44
• TPSA: 219.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88773534) is (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NCC(=O)N(c1cccc(NC=O)c1)C1C(=O)N2CC(CSc3nnnn3CCC(N)=O)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is QIHGOOCTXBIFDV-NCYVPVAZSA-N. The full InChI is InChI=1S/C21H25N9O6S2/c22-7-15(33)30(13-3-1-2-12(6-13)24-11-31)16-17(34)28-8-21(19(35)36,9-37-18(16)28)10-38-20-25-26-27-29(20)5-4-14(23)32/h1-3,6,11,16,18H,4-5,7-10,22H2,(H2,23,32)(H,24,31)(H,35,36)/t16?,18-,21?/m1/s1.

What are the key properties of (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 563.62 g/mol, XLogP of -1.44, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88773534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).