(4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C33H35N5O13S — CID 57232883

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57232883) has the molecular formula C33H35N5O13S and a molecular weight of 741.73 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(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)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57232883
• Molecular Formula: C33H35N5O13S
• Molecular Weight: 741.73 g/mol
• Exact Mass: 741.20
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCOC(=O)CONC1=C[C@H](SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H](C(C)O)[C@H]3[C@H]2C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H35N5O13S/c1-4-48-26(40)17-51-34-25-13-24(14-35(25)33(43)50-16-21-7-11-23(12-8-21)38(46)47)52-30-18(2)28-27(19(3)39)31(41)36(28)29(30)32(42)49-15-20-5-9-22(10-6-20)37(44)45/h5-13,18-19,24,27-28,34,39H,4,14-17H2,1-3H3/t18-,19?,24+,27-,28-/m1/s1
• InChIKey: QUFNUFXHPXBDOZ-YCADZUMZSA-N
• XLogP: 3.30
• TPSA: 230.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.73
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(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)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57232883) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(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)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(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)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCOC(=O)CONC1=C[C@H](SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H](C(C)O)[C@H]3[C@H]2C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is QUFNUFXHPXBDOZ-YCADZUMZSA-N. The full InChI is InChI=1S/C33H35N5O13S/c1-4-48-26(40)17-51-34-25-13-24(14-35(25)33(43)50-16-21-7-11-23(12-8-21)38(46)47)52-30-18(2)28-27(19(3)39)31(41)36(28)29(30)32(42)49-15-20-5-9-22(10-6-20)37(44)45/h5-13,18-19,24,27-28,34,39H,4,14-17H2,1-3H3/t18-,19?,24+,27-,28-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 741.73 g/mol, XLogP of 3.30, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-[[(3S)-5-[(2-ethoxy-2-oxoethoxy)amino]-1-[(4-nitrophenyl)methoxycarbonyl]-2,3-dihydropyrrol-3-yl]sulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57232883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).