(4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H34N6O8S2 — CID 131725331

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-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-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131725331) has the molecular formula C29H34N6O8S2 and a molecular weight of 658.76 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-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-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 131725331
• Molecular Formula: C29H34N6O8S2
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.19
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(C)[C@H](NC(=O)c1csc(N2CC(SC3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)n1)C(N)=O
• InChI: InChI=1S/C29H34N6O8S2/c1-13(2)21(25(30)37)32-26(38)19-12-44-29(31-19)33-9-18(10-33)45-24-14(3)22-20(15(4)36)27(39)34(22)23(24)28(40)43-11-16-5-7-17(8-6-16)35(41)42/h5-8,12-15,18,20-22,36H,9-11H2,1-4H3,(H2,30,37)(H,32,38)/t14-,15-,20-,21+,22-/m1/s1
• InChIKey: NYFFVYRQTZNUDQ-BYJKRWCMSA-N
• XLogP: 2.03
• TPSA: 198.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	2.03
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 (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-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-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131725331) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-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-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-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-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)[C@H](NC(=O)c1csc(N2CC(SC3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)n1)C(N)=O.

What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is NYFFVYRQTZNUDQ-BYJKRWCMSA-N. The full InChI is InChI=1S/C29H34N6O8S2/c1-13(2)21(25(30)37)32-26(38)19-12-44-29(31-19)33-9-18(10-33)45-24-14(3)22-20(15(4)36)27(39)34(22)23(24)28(40)43-11-16-5-7-17(8-6-16)35(41)42/h5-8,12-15,18,20-22,36H,9-11H2,1-4H3,(H2,30,37)(H,32,38)/t14-,15-,20-,21+,22-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-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-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-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 658.76 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-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 131725331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).