(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H24N12O5S3 — CID 88678189

About (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88678189) has the molecular formula C18H24N12O5S3 and a molecular weight of 584.67 g/mol. Its IUPAC name is (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88678189
• Molecular Formula: C18H24N12O5S3
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.12
• IUPAC Name: (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCN)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C18H24N12O5S3/c19-2-1-5-35-25-9(12-23-17(21)38-26-12)13(31)22-10-14(32)30-11(16(33)34)8(6-36-15(10)30)7-37-18-24-27-28-29(18)4-3-20/h10,15H,1-7,19-20H2,(H,22,31)(H,33,34)(H2,21,23,26)/b25-9+/t10?,15-/m1/s1
• InChIKey: VRCNEFLNTVUZQY-GNTWAIMYSA-N
• XLogP: -2.33
• TPSA: 255.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88678189) is (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]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-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCN)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VRCNEFLNTVUZQY-GNTWAIMYSA-N. The full InChI is InChI=1S/C18H24N12O5S3/c19-2-1-5-35-25-9(12-23-17(21)38-26-12)13(31)22-10-14(32)30-11(16(33)34)8(6-36-15(10)30)7-37-18-24-27-28-29(18)4-3-20/h10,15H,1-7,19-20H2,(H,22,31)(H,33,34)(H2,21,23,26)/b25-9+/t10?,15-/m1/s1.

What are the key properties of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 584.67 g/mol, XLogP of -2.33, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88678189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).