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

C29H32N6O10S — CID 154441850

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154441850) has the molecular formula C29H32N6O10S and a molecular weight of 656.67 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 154441850
• Molecular Formula: C29H32N6O10S
• Molecular Weight: 656.67 g/mol
• Exact Mass: 656.19
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-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(SC3CN(c4nc(C(=O)N[C@@H]5CCN(C(=O)OCc6ccc([N+](=O)[O-])cc6)C5)co4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H32N6O10S/c1-14-22-21(15(2)36)26(38)34(22)23(27(39)40)24(14)46-19-10-33(11-19)28-31-20(13-44-28)25(37)30-17-7-8-32(9-17)29(41)45-12-16-3-5-18(6-4-16)35(42)43/h3-6,13-15,17,19,21-22,36H,7-12H2,1-2H3,(H,30,37)(H,39,40)/t14-,15-,17-,21-,22-/m1/s1
• InChIKey: FWRHYYCXHWSQCN-UMGKWFHSSA-N
• XLogP: 1.80
• TPSA: 208.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.67
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
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 (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154441850) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-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(SC3CN(c4nc(C(=O)N[C@@H]5CCN(C(=O)OCc6ccc([N+](=O)[O-])cc6)C5)co4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is FWRHYYCXHWSQCN-UMGKWFHSSA-N. The full InChI is InChI=1S/C29H32N6O10S/c1-14-22-21(15(2)36)26(38)34(22)23(27(39)40)24(14)46-19-10-33(11-19)28-31-20(13-44-28)25(37)30-17-7-8-32(9-17)29(41)45-12-16-3-5-18(6-4-16)35(42)43/h3-6,13-15,17,19,21-22,36H,7-12H2,1-2H3,(H,30,37)(H,39,40)/t14-,15-,17-,21-,22-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 656.67 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154441850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).