(4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C28H36N8O8S2 — CID 67867787

About (4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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 67867787) has the molecular formula C28H36N8O8S2 and a molecular weight of 676.78 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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: 67867787
• Molecular Formula: C28H36N8O8S2
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.21
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CSc4nnnn4CCN(C)C)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C28H36N8O8S2/c1-15-22-21(16(2)37)25(38)35(22)23(26(39)40)24(15)46-20-11-19(14-45-27-29-30-31-34(27)10-9-32(3)4)33(12-20)28(41)44-13-17-5-7-18(8-6-17)36(42)43/h5-8,15-16,19-22,37H,9-14H2,1-4H3,(H,39,40)/t15-,16-,19+,20+,21-,22-/m1/s1
• InChIKey: NZDYKPXZQCEOSX-PEFXOJROSA-N
• XLogP: 1.90
• TPSA: 197.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67867787) is (4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CSc4nnnn4CCN(C)C)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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 NZDYKPXZQCEOSX-PEFXOJROSA-N. The full InChI is InChI=1S/C28H36N8O8S2/c1-15-22-21(16(2)37)25(38)35(22)23(26(39)40)24(15)46-20-11-19(14-45-27-29-30-31-34(27)10-9-32(3)4)33(12-20)28(41)44-13-17-5-7-18(8-6-17)36(42)43/h5-8,15-16,19-22,37H,9-14H2,1-4H3,(H,39,40)/t15-,16-,19+,20+,21-,22-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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 676.78 g/mol, XLogP of 1.90, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]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 67867787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).