(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate

C32H35N5O11S — CID 71751054

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate

(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate (PubChem CID 71751054) has the molecular formula C32H35N5O11S and a molecular weight of 703.76 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate
• PubChem CID: 71751054
• Molecular Formula: C32H35N5O11S
• Molecular Weight: 703.76 g/mol
• Exact Mass: 703.24
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate
• SMILES: [2H]C([2H])([2H])N(C(=O)[C@@H]1C[C@H](SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C([2H])([2H])[2H]
• InChI: InChI=1S/C32H35N5O11S/c1-17-26-25(18(2)38)30(40)35(26)27(31(41)47-15-19-5-9-21(10-6-19)36(43)44)28(17)49-23-13-24(29(39)33(3)4)34(14-23)32(42)48-16-20-7-11-22(12-8-20)37(45)46/h5-12,17-18,23-26,38H,13-16H2,1-4H3/t17-,18-,23+,24+,25-,26-/m1/s1/i3D3,4D3
• InChIKey: PJGGEFUAFDAJJT-CJQVKMEYSA-N
• XLogP: 3.22
• TPSA: 202.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.76
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate (CID 71751054) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate is [2H]C([2H])([2H])N(C(=O)[C@@H]1C[C@H](SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C([2H])([2H])[2H].

What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate?

The InChIKey is PJGGEFUAFDAJJT-CJQVKMEYSA-N. The full InChI is InChI=1S/C32H35N5O11S/c1-17-26-25(18(2)38)30(40)35(26)27(31(41)47-15-19-5-9-21(10-6-19)36(43)44)28(17)49-23-13-24(29(39)33(3)4)34(14-23)32(42)48-16-20-7-11-22(12-8-20)37(45)46/h5-12,17-18,23-26,38H,13-16H2,1-4H3/t17-,18-,23+,24+,25-,26-/m1/s1/i3D3,4D3.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate?

(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate has a molecular weight of 703.76 g/mol, XLogP of 3.22, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-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-carboxylate is sourced from PubChem (CID 71751054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).