(4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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

C22H35ClN4O5S — CID 10625292

About (4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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-(4,4-dimethyl-1,4-diazepan-4-ium-1-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 10625292) has the molecular formula C22H35ClN4O5S and a molecular weight of 503.07 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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-(4,4-dimethyl-1,4-diazepan-4-ium-1-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: 10625292
• Molecular Formula: C22H35ClN4O5S
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.20
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC[N+](C)(C)CC4)C3)[C@H](C)[C@H]12.[Cl-]
• InChI: InChI=1S/C22H34N4O5S.ClH/c1-12-17-16(13(2)27)21(29)25(17)18(22(30)31)19(12)32-14-10-15(23-11-14)20(28)24-6-5-8-26(3,4)9-7-24;/h12-17,23,27H,5-11H2,1-4H3;1H/t12-,13-,14+,15+,16-,17-;/m1./s1
• InChIKey: BGZVYYLPIQTVJK-VMPGBSFBSA-N
• XLogP: -3.08
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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-(4,4-dimethyl-1,4-diazepan-4-ium-1-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 10625292) is (4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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-(4,4-dimethyl-1,4-diazepan-4-ium-1-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-(4,4-dimethyl-1,4-diazepan-4-ium-1-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 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC[N+](C)(C)CC4)C3)[C@H](C)[C@H]12.[Cl-].

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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 BGZVYYLPIQTVJK-VMPGBSFBSA-N. The full InChI is InChI=1S/C22H34N4O5S.ClH/c1-12-17-16(13(2)27)21(29)25(17)18(22(30)31)19(12)32-14-10-15(23-11-14)20(28)24-6-5-8-26(3,4)9-7-24;/h12-17,23,27H,5-11H2,1-4H3;1H/t12-,13-,14+,15+,16-,17-;/m1./s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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-(4,4-dimethyl-1,4-diazepan-4-ium-1-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 503.07 g/mol, XLogP of -3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-(4,4-dimethyl-1,4-diazepan-4-ium-1-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 10625292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).