(4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate

C41H42N6O15S — CID 86753539

About (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate

(4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate (PubChem CID 86753539) has the molecular formula C41H42N6O15S and a molecular weight of 890.88 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate
• PubChem CID: 86753539
• Molecular Formula: C41H42N6O15S
• Molecular Weight: 890.88 g/mol
• Exact Mass: 890.24
• IUPAC Name: (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate
• 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(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(C)C)C1
• InChI: InChI=1S/C41H42N6O15S/c1-24(2)37(39(50)59-21-27-5-11-30(12-6-27)45(53)54)44-34(36(38(44)49)25(3)62-41(52)61-23-29-9-15-32(16-10-29)47(57)58)19-35(48)63-33-17-18-43(20-33)26(4)42-40(51)60-22-28-7-13-31(14-8-28)46(55)56/h5-16,25,33-34,36H,17-23H2,1-4H3/t25-,33+,34-,36-/m1/s1
• InChIKey: LWWQRGJUVQGUNY-XMEAHRIVSA-N
• XLogP: 6.80
• TPSA: 270.53 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.88
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate?

The IUPAC name of (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate (CID 86753539) is (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate?

The canonical SMILES for (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate 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(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(C)C)C1.

What is the InChIKey of (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate?

The InChIKey is LWWQRGJUVQGUNY-XMEAHRIVSA-N. The full InChI is InChI=1S/C41H42N6O15S/c1-24(2)37(39(50)59-21-27-5-11-30(12-6-27)45(53)54)44-34(36(38(44)49)25(3)62-41(52)61-23-29-9-15-32(16-10-29)47(57)58)19-35(48)63-33-17-18-43(20-33)26(4)42-40(51)60-22-28-7-13-31(14-8-28)46(55)56/h5-16,25,33-34,36H,17-23H2,1-4H3/t25-,33+,34-,36-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate?

(4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate has a molecular weight of 890.88 g/mol, XLogP of 6.80, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 3-methyl-2-[(2R,3S)-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]but-2-enoate is sourced from PubChem (CID 86753539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).