(4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C37H49N3O8S — CID 70878175

About (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70878175) has the molecular formula C37H49N3O8S and a molecular weight of 695.88 g/mol. Its IUPAC name is (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70878175
• Molecular Formula: C37H49N3O8S
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.32
• IUPAC Name: (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: COc1ccc(CCCc2cccc(OCCCN3C[C@@H](SC4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)C5[C@H]4C)C[C@H]3C(=O)N(C)C)c2)cc1OC
• InChI: InChI=1S/C37H49N3O8S/c1-22-32-31(23(2)41)36(43)40(32)33(37(44)45)34(22)49-27-20-28(35(42)38(3)4)39(21-27)16-9-17-48-26-13-8-12-24(18-26)10-7-11-25-14-15-29(46-5)30(19-25)47-6/h8,12-15,18-19,22-23,27-28,31-32,41H,7,9-11,16-17,20-21H2,1-6H3,(H,44,45)/t22-,23-,27+,28+,31-,32?/m1/s1
• InChIKey: ZRNJTBMIXQIKJA-NNYZURMDSA-N
• XLogP: 4.07
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70878175) is (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COc1ccc(CCCc2cccc(OCCCN3C[C@@H](SC4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)C5[C@H]4C)C[C@H]3C(=O)N(C)C)c2)cc1OC.

What is the InChIKey of (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZRNJTBMIXQIKJA-NNYZURMDSA-N. The full InChI is InChI=1S/C37H49N3O8S/c1-22-32-31(23(2)41)36(43)40(32)33(37(44)45)34(22)49-27-20-28(35(42)38(3)4)39(21-27)16-9-17-48-26-13-8-12-24(18-26)10-7-11-25-14-15-29(46-5)30(19-25)47-6/h8,12-15,18-19,22-23,27-28,31-32,41H,7,9-11,16-17,20-21H2,1-6H3,(H,44,45)/t22-,23-,27+,28+,31-,32?/m1/s1.

What are the key properties of (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 695.88 g/mol, XLogP of 4.07, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70878175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).