(4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C30H31N7O12S — CID 88649356

About (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

(4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 88649356) has the molecular formula C30H31N7O12S and a molecular weight of 713.68 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 88649356
• Molecular Formula: C30H31N7O12S
• Molecular Weight: 713.68 g/mol
• Exact Mass: 713.18
• IUPAC Name: (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(\C(=O)N[C@H]1CN(OC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O)c1csc(N)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H31N7O12S/c1-29(2,26(40)46-14-17-5-9-19(10-6-17)36(42)43)48-34-23(22-16-50-28(31)33-22)24(38)32-21-13-35(25(21)39)49-30(3,4)27(41)47-15-18-7-11-20(12-8-18)37(44)45/h5-12,16,21H,13-15H2,1-4H3,(H2,31,33)(H,32,38)/b34-23-/t21-/m0/s1
• InChIKey: OEHLXCXXIYAFLS-PZJXNEMGSA-N
• XLogP: 2.57
• TPSA: 258.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.68
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 88649356) is (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(\C(=O)N[C@H]1CN(OC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O)c1csc(N)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is OEHLXCXXIYAFLS-PZJXNEMGSA-N. The full InChI is InChI=1S/C30H31N7O12S/c1-29(2,26(40)46-14-17-5-9-19(10-6-17)36(42)43)48-34-23(22-16-50-28(31)33-22)24(38)32-21-13-35(25(21)39)49-30(3,4)27(41)47-15-18-7-11-20(12-8-18)37(44)45/h5-12,16,21H,13-15H2,1-4H3,(H2,31,33)(H,32,38)/b34-23-/t21-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

(4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 713.68 g/mol, XLogP of 2.57, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 88649356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).