[(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

About [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 67792681) has the molecular formula C19H29N4O6S+ and a molecular weight of 441.53 g/mol. Its IUPAC name is [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name	[(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
PubChem CID	67792681
Molecular Formula	C19H29N4O6S+
Molecular Weight	441.53 g/mol
Exact Mass	441.18
IUPAC Name	[(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILES	CC(O)C1C(=O)N2C(OC(=O)O)=C(SC3CNC(C(=O)[N+]4(C)CCNCC4)C3)C[C@H]12
InChI	InChI=1S/C19H28N4O6S/c1-10(24)15-13-8-14(17(29-19(27)28)22(13)16(15)25)30-11-7-12(21-9-11)18(26)23(2)5-3-20-4-6-23/h10-13,15,20-21,24H,3-9H2,1-2H3/p+1/t10?,11?,12?,13-,15?/m1/s1
InChIKey	XQDMEZRJBGXTEQ-OEXLFXSVSA-O
XLogP	-0.50
TPSA	128.20 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 67792681) is [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is CC(O)C1C(=O)N2C(OC(=O)O)=C(SC3CNC(C(=O)[N+]4(C)CCNCC4)C3)C[C@H]12.

What is the InChIKey of [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The InChIKey is XQDMEZRJBGXTEQ-OEXLFXSVSA-O. The full InChI is InChI=1S/C19H28N4O6S/c1-10(24)15-13-8-14(17(29-19(27)28)22(13)16(15)25)30-11-7-12(21-9-11)18(26)23(2)5-3-20-4-6-23/h10-13,15,20-21,24H,3-9H2,1-2H3/p+1/t10?,11?,12?,13-,15?/m1/s1.

What are the key properties of [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

[(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 441.53 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67792681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).