(4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride

C23H32ClN5O5S — CID 139655037

About (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride

(4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride (PubChem CID 139655037) has the molecular formula C23H32ClN5O5S and a molecular weight of 526.06 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
• PubChem CID: 139655037
• Molecular Formula: C23H32ClN5O5S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.18
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
• SMILES: Cc1n2c(c[n+]1C)CN(C(=O)[C@@H]1C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN1)CC2.[Cl-]
• InChI: InChI=1S/C23H31N5O5S.ClH/c1-11-18-17(12(2)29)22(31)28(18)19(23(32)33)20(11)34-15-7-16(24-8-15)21(30)26-5-6-27-13(3)25(4)9-14(27)10-26;/h9,11-12,15-18,24,29H,5-8,10H2,1-4H3;1H/t11-,12-,15+,16+,17-,18-;/m1./s1
• InChIKey: VVAFPJKOPQHPFB-ROBYASQTSA-N
• XLogP: -3.42
• TPSA: 118.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride (CID 139655037) is (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride is Cc1n2c(c[n+]1C)CN(C(=O)[C@@H]1C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN1)CC2.[Cl-].

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride?

The InChIKey is VVAFPJKOPQHPFB-ROBYASQTSA-N. The full InChI is InChI=1S/C23H31N5O5S.ClH/c1-11-18-17(12(2)29)22(31)28(18)19(23(32)33)20(11)34-15-7-16(24-8-15)21(30)26-5-6-27-13(3)25(4)9-14(27)10-26;/h9,11-12,15-18,24,29H,5-8,10H2,1-4H3;1H/t11-,12-,15+,16+,17-,18-;/m1./s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride?

(4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride has a molecular weight of 526.06 g/mol, XLogP of -3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-ium-7-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride is sourced from PubChem (CID 139655037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).