1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate

C29H28N4O10S2 — CID 22821372

IUPAC1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
SMILESCC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N[C@H]1CC(SCc1ccccc1[N+](=O)[O-])SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H28N4O10S2/c1-18(42-43-26(34)14-19-10-12-22(13-11-19)31(36)37)28-23(30-29(28)35)15-27(44-16-20-6-2-4-8-24(20)32(38)39)45-17-21-7-3-5-9-25(21)33(40)41/h2-13,18,23,27-28H,14-17H2,1H3,(H,30,35)/t18?,23-,28+/m0/s1
InChIKeyZECITAUMBNHZQR-KBKJAHPRSA-N
MW656.70 g/mol
LogP5.51
Rot. Bonds16

About 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate

1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate (PubChem CID 22821372) has the molecular formula C29H28N4O10S2 and a molecular weight of 656.70 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate.

Molecular Properties

Compound Name1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
PubChem CID22821372
Molecular FormulaC29H28N4O10S2
Molecular Weight656.70 g/mol
Exact Mass656.12
IUPAC Name1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
SMILESCC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N[C@H]1CC(SCc1ccccc1[N+](=O)[O-])SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H28N4O10S2/c1-18(42-43-26(34)14-19-10-12-22(13-11-19)31(36)37)28-23(30-29(28)35)15-27(44-16-20-6-2-4-8-24(20)32(38)39)45-17-21-7-3-5-9-25(21)33(40)41/h2-13,18,23,27-28H,14-17H2,1H3,(H,30,35)/t18?,23-,28+/m0/s1
InChIKeyZECITAUMBNHZQR-KBKJAHPRSA-N
XLogP5.51
TPSA194.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide
CID 23346396
1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22821370
[(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate
CID 88741196
3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one
CID 70587515
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
N-(2-nitrophenyl)-2-(4-nitrophenyl)acetamide
CID 3300746
1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22812997
3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
CID 57269632
1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22811985
(4-nitrophenyl)methyl [(1R)-1-[(3S,4S)-2-oxo-4-(3-pyridin-2-yl-3-sulfanylidenepropyl)azetidin-3-yl]ethyl] carbonate
CID 22870943
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The IUPAC name of 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate (CID 22821372) is 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate.
What is the SMILES notation for 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The canonical SMILES for 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate is CC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N[C@H]1CC(SCc1ccccc1[N+](=O)[O-])SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The InChIKey is ZECITAUMBNHZQR-KBKJAHPRSA-N. The full InChI is InChI=1S/C29H28N4O10S2/c1-18(42-43-26(34)14-19-10-12-22(13-11-19)31(36)37)28-23(30-29(28)35)15-27(44-16-20-6-2-4-8-24(20)32(38)39)45-17-21-7-3-5-9-25(21)33(40)41/h2-13,18,23,27-28H,14-17H2,1H3,(H,30,35)/t18?,23-,28+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate has a molecular weight of 656.70 g/mol, XLogP of 5.51, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate is sourced from PubChem (CID 22821372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).