prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H29BrN2O7S — CID 70347854

About prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70347854) has the molecular formula C24H29BrN2O7S and a molecular weight of 569.47 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70347854
• Molecular Formula: C24H29BrN2O7S
• Molecular Weight: 569.47 g/mol
• Exact Mass: 568.09
• IUPAC Name: prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1N2C(=O)[C@@](Br)(C(O)C(=O)C(C)(C)NC(=O)OCc3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C24H29BrN2O7S/c1-6-12-33-18(30)15-23(4,5)35-20-24(25,19(31)27(15)20)17(29)16(28)22(2,3)26-21(32)34-13-14-10-8-7-9-11-14/h6-11,15,17,20,29H,1,12-13H2,2-5H3,(H,26,32)/t15-,17?,20+,24-/m0/s1
• InChIKey: DHFIYIIRJIPTSN-JAFKOIFNSA-N
• XLogP: 2.55
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.47
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70347854) is prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)[C@@](Br)(C(O)C(=O)C(C)(C)NC(=O)OCc3ccccc3)[C@H]2SC1(C)C.

What is the InChIKey of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is DHFIYIIRJIPTSN-JAFKOIFNSA-N. The full InChI is InChI=1S/C24H29BrN2O7S/c1-6-12-33-18(30)15-23(4,5)35-20-24(25,19(31)27(15)20)17(29)16(28)22(2,3)26-21(32)34-13-14-10-8-7-9-11-14/h6-11,15,17,20,29H,1,12-13H2,2-5H3,(H,26,32)/t15-,17?,20+,24-/m0/s1.

What are the key properties of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 569.47 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70347854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).