(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate

C38H38N6O16S — CID 86753542

About (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate

(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate (PubChem CID 86753542) has the molecular formula C38H38N6O16S and a molecular weight of 866.81 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
• PubChem CID: 86753542
• Molecular Formula: C38H38N6O16S
• Molecular Weight: 866.81 g/mol
• Exact Mass: 866.21
• IUPAC Name: (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
• SMILES: CC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CC[C@H](SC(=O)C[C@@H]2[C@H]([C@@H](C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C(O)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C38H38N6O16S/c1-22(60-38(50)59-21-26-7-13-29(14-8-26)44(55)56)33-31(41(34(33)46)35(47)36(48)57-19-24-3-9-27(10-4-24)42(51)52)17-32(45)61-30-15-16-40(18-30)23(2)39-37(49)58-20-25-5-11-28(12-6-25)43(53)54/h3-14,22,30-31,33,35,47H,15-21H2,1-2H3/t22-,30+,31-,33+,35?/m1/s1
• InChIKey: ZTWAPZPDQFMJOS-WGODGLQOSA-N
• XLogP: 4.82
• TPSA: 290.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.81
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate (CID 86753542) is (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate is CC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CC[C@H](SC(=O)C[C@@H]2[C@H]([C@@H](C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C(O)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate?

The InChIKey is ZTWAPZPDQFMJOS-WGODGLQOSA-N. The full InChI is InChI=1S/C38H38N6O16S/c1-22(60-38(50)59-21-26-7-13-29(14-8-26)44(55)56)33-31(41(34(33)46)35(47)36(48)57-19-24-3-9-27(10-4-24)42(51)52)17-32(45)61-30-15-16-40(18-30)23(2)39-37(49)58-20-25-5-11-28(12-6-25)43(53)54/h3-14,22,30-31,33,35,47H,15-21H2,1-2H3/t22-,30+,31-,33+,35?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate?

(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate has a molecular weight of 866.81 g/mol, XLogP of 4.82, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 86753542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).