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

C47H50N8O16S — CID 59044300

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

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59044300) has the molecular formula C47H50N8O16S and a molecular weight of 1015.02 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59044300
• Molecular Formula: C47H50N8O16S
• Molecular Weight: 1015.02 g/mol
• Exact Mass: 1014.31
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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(SC3C[C@@H](C(=O)N4CC[C@H](NC(=O)[C@@H]5CCCN5C(=O)OCc5ccc([N+](=O)[O-])cc5)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C47H50N8O16S/c1-26-39-38(27(2)56)44(59)52(39)40(45(60)69-23-28-5-11-32(12-6-28)53(63)64)41(26)72-35-20-37(51(22-35)47(62)71-25-30-9-15-34(16-10-30)55(67)68)43(58)49-19-17-31(21-49)48-42(57)36-4-3-18-50(36)46(61)70-24-29-7-13-33(14-8-29)54(65)66/h5-16,26-27,31,35-39,56H,3-4,17-25H2,1-2H3,(H,48,57)/t26-,27-,31+,35?,36+,37+,38-,39-/m1/s1
• InChIKey: BBUKHRUNVITECK-RBIYBMDKSA-N
• XLogP: 4.55
• TPSA: 304.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.02
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59044300) is (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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(SC3C[C@@H](C(=O)N4CC[C@H](NC(=O)[C@@H]5CCCN5C(=O)OCc5ccc([N+](=O)[O-])cc5)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.

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

The InChIKey is BBUKHRUNVITECK-RBIYBMDKSA-N. The full InChI is InChI=1S/C47H50N8O16S/c1-26-39-38(27(2)56)44(59)52(39)40(45(60)69-23-28-5-11-32(12-6-28)53(63)64)41(26)72-35-20-37(51(22-35)47(62)71-25-30-9-15-34(16-10-30)55(67)68)43(58)49-19-17-31(21-49)48-42(57)36-4-3-18-50(36)46(61)70-24-29-7-13-33(14-8-29)54(65)66/h5-16,26-27,31,35-39,56H,3-4,17-25H2,1-2H3,(H,48,57)/t26-,27-,31+,35?,36+,37+,38-,39-/m1/s1.

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

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 1015.02 g/mol, XLogP of 4.55, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59044300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).