(6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H22N10O4S2 — CID 54434276

About (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54434276) has the molecular formula C17H22N10O4S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54434276
• Molecular Formula: C17H22N10O4S2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.13
• IUPAC Name: (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(Nc3ncc(CCCNC(N)=O)[nH]3)[C@@H]2SC1
• InChI: InChI=1S/C17H22N10O4S2/c1-26-17(23-24-25-26)33-7-8-6-32-13-10(12(28)27(13)11(8)14(29)30)22-16-20-5-9(21-16)3-2-4-19-15(18)31/h5,10,13H,2-4,6-7H2,1H3,(H,29,30)(H3,18,19,31)(H2,20,21,22)/t10?,13-/m0/s1
• InChIKey: WJQJARXGCNBMEX-HQVZTVAUSA-N
• XLogP: -0.64
• TPSA: 197.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54434276) is (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(Nc3ncc(CCCNC(N)=O)[nH]3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WJQJARXGCNBMEX-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H22N10O4S2/c1-26-17(23-24-25-26)33-7-8-6-32-13-10(12(28)27(13)11(8)14(29)30)22-16-20-5-9(21-16)3-2-4-19-15(18)31/h5,10,13H,2-4,6-7H2,1H3,(H,29,30)(H3,18,19,31)(H2,20,21,22)/t10?,13-/m0/s1.

What are the key properties of (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 494.56 g/mol, XLogP of -0.64, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[5-[3-(carbamoylamino)propyl]-1H-imidazol-2-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54434276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).