(4-nitrophenyl)methyl (4R,5S,6S)-3-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H29N5O7S — CID 139726087

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-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-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139726087) has the molecular formula C28H29N5O7S and a molecular weight of 579.64 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-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-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 139726087
• Molecular Formula: C28H29N5O7S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.18
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CN=C(NC(=O)c4ccccc4)NC3)[C@H](C)[C@H]12
• InChI: InChI=1S/C28H29N5O7S/c1-15-22-21(16(2)34)26(36)32(22)23(27(37)40-14-17-8-10-19(11-9-17)33(38)39)24(15)41-20-12-29-28(30-13-20)31-25(35)18-6-4-3-5-7-18/h3-11,15-16,20-22,34H,12-14H2,1-2H3,(H2,29,30,31,35)/t15-,16-,21-,22-/m1/s1
• InChIKey: RWXHRJMLCYSMOK-AHWCRGGASA-N
• XLogP: 2.20
• TPSA: 163.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
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 (4R,5S,6S)-3-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-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-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 139726087) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-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-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-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-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CN=C(NC(=O)c4ccccc4)NC3)[C@H](C)[C@H]12.

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

The InChIKey is RWXHRJMLCYSMOK-AHWCRGGASA-N. The full InChI is InChI=1S/C28H29N5O7S/c1-15-22-21(16(2)34)26(36)32(22)23(27(37)40-14-17-8-10-19(11-9-17)33(38)39)24(15)41-20-12-29-28(30-13-20)31-25(35)18-6-4-3-5-7-18/h3-11,15-16,20-22,34H,12-14H2,1-2H3,(H2,29,30,31,35)/t15-,16-,21-,22-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-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-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-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 579.64 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(2-benzamido-1,4,5,6-tetrahydropyrimidin-5-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 139726087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).