(4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate

C25H29N5O6S2 — CID 88604315

About (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate (PubChem CID 88604315) has the molecular formula C25H29N5O6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate
• PubChem CID: 88604315
• Molecular Formula: C25H29N5O6S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.16
• IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate
• SMILES: CNc1nc([C@@H]2C[C@H](SC3=CN4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cs1
• InChI: InChI=1S/C25H29N5O6S2/c1-13-20(10-29-22(13)21(14(2)31)23(29)32)38-17-8-19(18-12-37-24(26-3)27-18)28(9-17)25(33)36-11-15-4-6-16(7-5-15)30(34)35/h4-7,10,12-14,17,19,21-22,31H,8-9,11H2,1-3H3,(H,26,27)/t13-,14+,17-,19-,21+,22+/m0/s1
• InChIKey: KPPJQBLNPJZLMV-OSSNZPLCSA-N
• XLogP: 3.98
• TPSA: 138.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate (CID 88604315) is (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate is CNc1nc([C@@H]2C[C@H](SC3=CN4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cs1.

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

The InChIKey is KPPJQBLNPJZLMV-OSSNZPLCSA-N. The full InChI is InChI=1S/C25H29N5O6S2/c1-13-20(10-29-22(13)21(14(2)31)23(29)32)38-17-8-19(18-12-37-24(26-3)27-18)28(9-17)25(33)36-11-15-4-6-16(7-5-15)30(34)35/h4-7,10,12-14,17,19,21-22,31H,8-9,11H2,1-3H3,(H,26,27)/t13-,14+,17-,19-,21+,22+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88604315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).