(6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H28N8O3S2 — CID 70570952

About (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70570952) has the molecular formula C19H28N8O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-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: (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70570952
• Molecular Formula: C19H28N8O3S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.17
• IUPAC Name: (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-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(/N=C/N3CCC(CCCN)CC3)[C@H]2SC1
• InChI: InChI=1S/C19H28N8O3S2/c1-25-19(22-23-24-25)32-10-13-9-31-17-14(16(28)27(17)15(13)18(29)30)21-11-26-7-4-12(5-8-26)3-2-6-20/h11-12,14,17H,2-10,20H2,1H3,(H,29,30)/b21-11+/t14?,17-/m1/s1
• InChIKey: OLCFETKRXRIKSR-AMASWZEHSA-N
• XLogP: 0.40
• TPSA: 142.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-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 (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70570952) is (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-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 (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-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 (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-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(/N=C/N3CCC(CCCN)CC3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OLCFETKRXRIKSR-AMASWZEHSA-N. The full InChI is InChI=1S/C19H28N8O3S2/c1-25-19(22-23-24-25)32-10-13-9-31-17-14(16(28)27(17)15(13)18(29)30)21-11-26-7-4-12(5-8-26)3-2-6-20/h11-12,14,17H,2-10,20H2,1H3,(H,29,30)/b21-11+/t14?,17-/m1/s1.

What are the key properties of (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-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 480.62 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[4-(3-aminopropyl)piperidin-1-yl]methylideneamino]-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 70570952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).