[(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

C18H29N3O6S — CID 70276545

About [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 70276545) has the molecular formula C18H29N3O6S and a molecular weight of 415.51 g/mol. Its IUPAC name is [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• PubChem CID: 70276545
• Molecular Formula: C18H29N3O6S
• Molecular Weight: 415.51 g/mol
• Exact Mass: 415.18
• IUPAC Name: [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• SMILES: CNCC[C@@H](OC)[C@@H]1C[C@H](SC2=C(OC(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1
• InChI: InChI=1S/C18H29N3O6S/c1-9(22)15-12-7-14(17(27-18(24)25)21(12)16(15)23)28-10-6-11(20-8-10)13(26-3)4-5-19-2/h9-13,15,19-20,22H,4-8H2,1-3H3,(H,24,25)/t9-,10+,11+,12-,13-,15-/m1/s1
• InChIKey: YRQAFDRKMMRMJH-NQHOMTGGSA-N
• XLogP: 0.55
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.51
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 70276545) is [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is CNCC[C@@H](OC)[C@@H]1C[C@H](SC2=C(OC(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1.

What is the InChIKey of [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The InChIKey is YRQAFDRKMMRMJH-NQHOMTGGSA-N. The full InChI is InChI=1S/C18H29N3O6S/c1-9(22)15-12-7-14(17(27-18(24)25)21(12)16(15)23)28-10-6-11(20-8-10)13(26-3)4-5-19-2/h9-13,15,19-20,22H,4-8H2,1-3H3,(H,24,25)/t9-,10+,11+,12-,13-,15-/m1/s1.

What are the key properties of [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

[(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 415.51 g/mol, XLogP of 0.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70276545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).