methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate

C21H20N4O7 — CID 40856448

IUPACmethyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C21H20N4O7/c1-21(15-7-9-16(10-8-15)25(30)31)19(28)24(20(29)23-21)12-17(26)22-11-13-3-5-14(6-4-13)18(27)32-2/h3-10H,11-12H2,1-2H3,(H,22,26)(H,23,29)/t21-/m1/s1
InChIKeyFRVHYNVVNYRDBN-OAQYLSRUSA-N
MW440.41 g/mol
LogP1.46
Rot. Bonds7

About methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 40856448) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
PubChem CID40856448
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Namemethyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C21H20N4O7/c1-21(15-7-9-16(10-8-15)25(30)31)19(28)24(20(29)23-21)12-17(26)22-11-13-3-5-14(6-4-13)18(27)32-2/h3-10H,11-12H2,1-2H3,(H,22,26)(H,23,29)/t21-/m1/s1
InChIKeyFRVHYNVVNYRDBN-OAQYLSRUSA-N
XLogP1.46
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
CID 4805307
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 55530375
methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
CID 47093761
N-(cyclohexylmethyl)-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180369
methyl 4-[[[2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoate
CID 7181118
N-[(2R)-1-methoxypropan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180214
2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 43042896
methyl 4-[[[2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
CID 41192284
2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-propylphenyl)acetamide
CID 24565834
(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
N-[(2R)-3-methylbutan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180175
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55684983

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate (CID 40856448) is methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate?
The InChIKey is FRVHYNVVNYRDBN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-21(15-7-9-16(10-8-15)25(30)31)19(28)24(20(29)23-21)12-17(26)22-11-13-3-5-14(6-4-13)18(27)32-2/h3-10H,11-12H2,1-2H3,(H,22,26)(H,23,29)/t21-/m1/s1.
What are the key properties of methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 440.41 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 40856448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).