[(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

C19H31N3O6S — CID 70277927

About [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 70277927) has the molecular formula C19H31N3O6S and a molecular weight of 429.54 g/mol. Its IUPAC name is [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• PubChem CID: 70277927
• Molecular Formula: C19H31N3O6S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.19
• IUPAC Name: [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](C(CCN)CCO)C3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C19H31N3O6S/c1-9-15-14(10(2)24)17(25)22(15)18(28-19(26)27)16(9)29-12-7-13(21-8-12)11(3-5-20)4-6-23/h9-15,21,23-24H,3-8,20H2,1-2H3,(H,26,27)/t9-,10-,11?,12+,13+,14-,15+/m1/s1
• InChIKey: OGTUVYPGOBYNBQ-MZOCAXQCSA-N
• XLogP: 0.52
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 70277927) is [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is C[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](C(CCN)CCO)C3)[C@H](C)[C@@H]12.

What is the InChIKey of [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The InChIKey is OGTUVYPGOBYNBQ-MZOCAXQCSA-N. The full InChI is InChI=1S/C19H31N3O6S/c1-9-15-14(10(2)24)17(25)22(15)18(28-19(26)27)16(9)29-12-7-13(21-8-12)11(3-5-20)4-6-23/h9-15,21,23-24H,3-8,20H2,1-2H3,(H,26,27)/t9-,10-,11?,12+,13+,14-,15+/m1/s1.

What are the key properties of [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

[(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 429.54 g/mol, XLogP of 0.52, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70277927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).