(2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate

C42H37ClN3O11P — CID 88514802

IUPAC(2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate
SMILESC[C@H](OC(=O)OCc1ccccc1[N+](=O)[O-])C1C(=O)N(CP(C(=O)OCc2ccccc2[N+](=O)[O-])(c2ccccc2)(c2ccccc2)c2ccccc2)C1CC(=O)Cl
InChIInChI=1S/C42H37ClN3O11P/c1-29(57-41(49)55-26-30-15-11-13-23-35(30)45(51)52)39-37(25-38(43)47)44(40(39)48)28-58(32-17-5-2-6-18-32,33-19-7-3-8-20-33,34-21-9-4-10-22-34)42(50)56-27-31-16-12-14-24-36(31)46(53)54/h2-24,29,37,39H,25-28H2,1H3/t29-,37?,39?/m0/s1
InChIKeyQMUMUFZXFOXUEA-JALJAGFJSA-N
MW826.20 g/mol
LogP7.35
Rot. Bonds16

About (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate

(2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate (PubChem CID 88514802) has the molecular formula C42H37ClN3O11P and a molecular weight of 826.20 g/mol. Its IUPAC name is (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate
PubChem CID88514802
Molecular FormulaC42H37ClN3O11P
Molecular Weight826.20 g/mol
Exact Mass825.19
IUPAC Name(2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate
SMILESC[C@H](OC(=O)OCc1ccccc1[N+](=O)[O-])C1C(=O)N(CP(C(=O)OCc2ccccc2[N+](=O)[O-])(c2ccccc2)(c2ccccc2)c2ccccc2)C1CC(=O)Cl
InChIInChI=1S/C42H37ClN3O11P/c1-29(57-41(49)55-26-30-15-11-13-23-35(30)45(51)52)39-37(25-38(43)47)44(40(39)48)28-58(32-17-5-2-6-18-32,33-19-7-3-8-20-33,34-21-9-4-10-22-34)42(50)56-27-31-16-12-14-24-36(31)46(53)54/h2-24,29,37,39H,25-28H2,1H3/t29-,37?,39?/m0/s1
InChIKeyQMUMUFZXFOXUEA-JALJAGFJSA-N
XLogP7.35
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.20
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate?
The IUPAC name of (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate (CID 88514802) is (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate.
What is the SMILES notation for (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate?
The canonical SMILES for (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate is C[C@H](OC(=O)OCc1ccccc1[N+](=O)[O-])C1C(=O)N(CP(C(=O)OCc2ccccc2[N+](=O)[O-])(c2ccccc2)(c2ccccc2)c2ccccc2)C1CC(=O)Cl.
What is the InChIKey of (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate?
The InChIKey is QMUMUFZXFOXUEA-JALJAGFJSA-N. The full InChI is InChI=1S/C42H37ClN3O11P/c1-29(57-41(49)55-26-30-15-11-13-23-35(30)45(51)52)39-37(25-38(43)47)44(40(39)48)28-58(32-17-5-2-6-18-32,33-19-7-3-8-20-33,34-21-9-4-10-22-34)42(50)56-27-31-16-12-14-24-36(31)46(53)54/h2-24,29,37,39H,25-28H2,1H3/t29-,37?,39?/m0/s1.
What are the key properties of (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate?
(2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate has a molecular weight of 826.20 g/mol, XLogP of 7.35, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate is sourced from PubChem (CID 88514802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).